High-Entropy Ceramics Database高熵陶瓷数据库
High-Entropy Ceramics Database
A high-entropy ceramics resource for atomic-scale simulation and data-driven design, bringing together standardized compositions, crystal prototypes, structure files and source publications.面向原子尺度模拟与数据驱动设计的高熵陶瓷数据资源，汇集标准化组分、晶体原型、结构文件与来源文献。
HIGH-ENTROPY CERAMICS EXPLORER
01Elements and compositions元素与组分检索
All selected elements must share the same lattice site.匹配规则：所选元素须同时位于同一晶格位点。 Data documentation数据说明
Results筛选结果
No elements selected尚未选择元素
| ID | Composition化学式 | Prototype晶体原型 | CIF | Relaxed supercell弛豫超胞 | References来源文献 |
|---|
High-Entropy Ceramics Database · v1.0
02Overview and data documentation成果概述与数据说明
面向高熵陶瓷的可追溯数据资源
本数据库将文献中的高熵陶瓷组分整理为按晶格位点组织的 JSON 化学式， 关联晶体原型、来源 DOI、无序占位 CIF 和 CHGNet 弛豫超胞， 为原子尺度模拟与数据驱动材料设计提供可检索的数据入口。
CSV原始数据字段
| 字段 | 含义 |
|---|---|
Sorted Json formula |
按 A、B 等晶格位点组织的元素及占位比例 |
prototype / prototype_name |
晶体原型及其名称 |
prototype_formula |
位点的化学计量系数，用于生成可读化学式 |
DOIs |
来源论文链接 |
record_id |
筛选导出时附加的原始记录编号 |
筛选语义与适用范围
选择一个元素时，匹配任意位点包含该元素的记录；选择多个元素时， 要求它们同时出现在同一个晶格位点。例如首条 AlB2 原型记录中， Hf 与 Ti 同属 A 位点，可以共同匹配；Hf 与 B 分属不同位点，不会共同匹配。
Traceable data for high-entropy ceramics
This database organizes high-entropy ceramic compositions from the literature as JSON formulas grouped by lattice site. It links crystal prototypes, source DOIs, disordered-occupancy CIFs and CHGNet-relaxed supercells, providing a searchable resource for atomic-scale simulation and data-driven materials design.
Raw CSV data fields
| Field | Meaning |
|---|---|
Sorted Json formula |
Elements and occupancy fractions grouped by lattice sites such as A and B. |
prototype / prototype_name |
Crystal prototype and name. |
prototype_formula |
Site stoichiometric coefficients used to construct a readable chemical formula. |
DOIs |
Links to source papers. |
record_id |
Original record number added during filtered export. |
Filtering semantics and scope
Selecting one element matches records with that element at any lattice site. Selecting several elements requires all of them to occur at the same lattice site. For example, in the first AlB2 prototype record, Hf and Ti share site A and can match together. Hf and B occupy different sites and do not match together in that record.
DATA & RESOURCES
03Downloads数据下载
Complete dataset archive完整数据集打包下载
ZIP · CSV data, crystal structures, indexes and release informationZIP · CSV 数据、晶体结构、索引与版本信息
Dataset listing数据清单下载
Original CSV · Standardized formulas, crystal prototypes and source DOIs原始 CSV · 标准化化学式、晶体原型与文献 DOI
The original Explorer code is released under the MIT License. No separate license is stated for the data or structure files; contact the authors before use or redistribution. Source publications remain the copyright of their respective rights holders.原始 Explorer 代码采用 MIT License。数据与结构文件未单独声明许可证，使用及再分发前请向成果作者确认。来源论文版权归各权利人所有。
04Citation and version引用与版本
High-Entropy Ceramics Database for Atomic-scale Simulation and Data-driven Design. Submitted to Computational Materials Science. Dataset version 1.0.