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Ca4CdAu

Alexandria ALEX

Alex-ID: agm005804489 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Ca4CdAu
Alex-ID
agm005804489
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
754.10
ų
晶胞参数 a
10.2168
Å
晶胞参数 b
10.2168
Å
晶胞参数 c
10.2168
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
Ca4CdAu
Ca
16.00 · 66.7%
Cd
4.00 · 16.7%
Au
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0205
eV/atom
形成能
-0.4248
eV/atom
校正后总能量
-59.0306
eV
原始总能量
-59.0306
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
27.7680
总磁矩
0.8603
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Ca3Au Ca5CdAu2 Ca5Cd3

计算时间

2023-07-27 08:14:14.693187

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: agm005804489).

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 agm005804489
data_agm005804489
_cell_length_a     10.21680
_cell_length_b     10.21680
_cell_length_c     10.21680
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       754.10106
_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 0.39757 0.39757 0.39757 1.00000
  Ca2 Ca 0.80729 0.39757 0.39757 1.00000
  Ca3 Ca 0.39757 0.80729 0.39757 1.00000
  Ca4 Ca 0.39757 0.39757 0.80729 1.00000
  Ca5 Ca 0.55202 0.55202 0.94798 1.00000
  Ca6 Ca 0.94798 0.94798 0.55202 1.00000
  Ca7 Ca 0.55202 0.94798 0.55202 1.00000
  Ca8 Ca 0.94798 0.55202 0.94798 1.00000
  Ca9 Ca 0.94798 0.55202 0.55202 1.00000
  Ca10 Ca 0.55202 0.94798 0.94798 1.00000
  Ca11 Ca 0.18893 0.18893 0.81107 1.00000
  Ca12 Ca 0.81107 0.81107 0.18893 1.00000
  Ca13 Ca 0.18893 0.81107 0.18893 1.00000
  Ca14 Ca 0.81107 0.18893 0.81107 1.00000
  Ca15 Ca 0.81107 0.18893 0.18893 1.00000
  Ca16 Ca 0.18893 0.81107 0.81107 1.00000
  Cd1 Cd 0.16983 0.16983 0.16983 1.00000
  Cd2 Cd 0.49050 0.16983 0.16983 1.00000
  Cd3 Cd 0.16983 0.49050 0.16983 1.00000
  Cd4 Cd 0.16983 0.16983 0.49050 1.00000
  Au1 Au 0.60852 0.60852 0.60852 1.00000
  Au2 Au 0.17444 0.60852 0.60852 1.00000
  Au3 Au 0.60852 0.17444 0.60852 1.00000
  Au4 Au 0.60852 0.60852 0.17444 1.00000
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