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Ca4IrW

Alexandria ALEX

Alex-ID: agm005453079 · 空间群: F-43m (#216)

基础信息

化学式
Ca4IrW
Alex-ID
agm005453079
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
150.95
ų
晶胞参数 a
5.9765
Å
晶胞参数 b
5.9765
Å
晶胞参数 c
5.9765
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4IrW
Ca
4.00 · 66.7%
Ir
1.00 · 16.7%
W
1.00 · 16.7%

能量与稳定性

凸包上方能量
1.5426
eV/atom
形成能
1.3183
eV/atom
校正后总能量
-21.9127
eV
原始总能量
-21.9127
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
5.4934
总磁矩
3.8586
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

Ca5Ir Ca3Ir W

计算时间

2023-03-19 06:38:45.491579

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: agm005453079).

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 agm005453079
data_agm005453079
_cell_length_a     5.97650
_cell_length_b     5.97650
_cell_length_c     5.97650
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       150.94782
_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
  Ca1 Ca 0.87335 0.37555 0.37555 1.00000
  Ca2 Ca 0.37555 0.37555 0.87335 1.00000
  Ca3 Ca 0.37555 0.87335 0.37555 1.00000
  Ca4 Ca 0.37555 0.37555 0.37555 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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