导航

HEAS Data Platform · 材料科学计算数据库

Ce3Ga7Ir2

Alexandria ALEX

Alex-ID: agm024488356 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce3Ga7Ir2
Alex-ID
agm024488356
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
229.38
ų
晶胞参数 a
9.4107
Å
晶胞参数 b
9.4107
Å
晶胞参数 c
9.4107
Å
α 角
33.76
°
β 角
33.76
°
γ 角
33.76
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Ga7Ir2
Ce
3.00 · 25.0%
Ga
7.00 · 58.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1397
eV/atom
形成能
-0.5484
eV/atom
校正后总能量
-63.3099
eV
原始总能量
-63.3099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.4695
总磁矩
1.1938
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

Ce4Ga12Ir CeGaIr Ce2(Ga3Ir)3

计算时间

2025-05-16 08:13:38

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024488356).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm024488356
data_agm024488356
_cell_length_a     9.41069
_cell_length_b     9.41069
_cell_length_c     9.41069
_cell_angle_alpha  33.76381
_cell_angle_beta   33.76381
_cell_angle_gamma  33.76381
_cell_volume       229.37540
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.15058 0.15058 0.15058 1.00000
  Ce3 Ce 0.84942 0.84942 0.84942 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.06696 0.58375 0.58375 1.00000
  Ga3 Ga 0.58375 0.58375 0.06696 1.00000
  Ga4 Ga 0.58375 0.06696 0.58375 1.00000
  Ga5 Ga 0.93304 0.41625 0.41625 1.00000
  Ga6 Ga 0.41625 0.93304 0.41625 1.00000
  Ga7 Ga 0.41625 0.41625 0.93304 1.00000
  Ir1 Ir 0.33777 0.33777 0.33777 1.00000
  Ir2 Ir 0.66223 0.66223 0.66223 1.00000
获取直接链接