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Ca4Sb

Alexandria ALEX

Alex-ID: agm005409901 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca4Sb
Alex-ID
agm005409901
元素数
2
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
189.90
ų
晶胞参数 a
10.0150
Å
晶胞参数 b
10.0150
Å
晶胞参数 c
10.0150
Å
α 角
154.21
°
β 角
154.21
°
γ 角
36.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Sb
Ca
4.00 · 80.0%
Sb
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.5091
eV/atom
形成能
-0.0226
eV/atom
校正后总能量
-12.2434
eV
原始总能量
-12.2434
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
4.5392
总磁矩
0.0001
μB

其他信息

原型 ID

AB4_261_spg139

分解产物

Ca2Sb Ca

计算时间

2023-03-17 11:15:43.966063

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: agm005409901).

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 agm005409901
data_agm005409901
_cell_length_a     10.01500
_cell_length_b     10.01500
_cell_length_c     10.01500
_cell_angle_alpha  154.20854
_cell_angle_beta   154.20854
_cell_angle_gamma  36.79657
_cell_volume       189.90101
_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 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ca3 Ca 0.58236 0.58236 0.00000 1.00000
  Ca4 Ca 0.41764 0.41764 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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