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Cs2CaAl

Alexandria ALEX

Alex-ID: agm005491668 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CaAl
Alex-ID
agm005491668
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
609.36
ų
晶胞参数 a
10.4578
Å
晶胞参数 b
10.4578
Å
晶胞参数 c
10.4578
Å
α 角
94.86
°
β 角
94.86
°
γ 角
146.16
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CaAl
Cs
4.00 · 50.0%
Ca
2.00 · 25.0%
Al
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.5122
eV/atom
形成能
0.3822
eV/atom
校正后总能量
-11.8633
eV
原始总能量
-11.8633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
9.4720
总磁矩
1.2314
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Ca8Al3 Cs CaAl2

计算时间

2023-03-18 08:03:53.656929

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: agm005491668).

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 agm005491668
data_agm005491668
_cell_length_a     10.45777
_cell_length_b     10.45777
_cell_length_c     10.45777
_cell_angle_alpha  94.85932
_cell_angle_beta   94.85932
_cell_angle_gamma  146.15848
_cell_volume       609.35763
_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
  Cs1 Cs 0.72071 0.37500 0.84571 1.00000
  Cs2 Cs 0.52929 0.87500 0.15429 1.00000
  Cs3 Cs 0.12500 0.27929 0.65429 1.00000
  Cs4 Cs 0.62500 0.47071 0.34571 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
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