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Ca5As4

Alexandria ALEX

Alex-ID: agm005504455 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca5As4
Alex-ID
agm005504455
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
257.21
ų
晶胞参数 a
7.7240
Å
晶胞参数 b
7.7240
Å
晶胞参数 c
7.7240
Å
α 角
95.46
°
β 角
95.46
°
γ 角
144.07
°

组成

元素组成(原子分数)
组成信息
化学式
Ca5As4
Ca
5.00 · 55.6%
As
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.6229
eV/atom
形成能
-0.5293
eV/atom
校正后总能量
-33.3720
eV
原始总能量
-33.3720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
9.3257
总磁矩
-0.0329
μB

其他信息

原型 ID

A4B5_4_spg139

分解产物

Ca4As3 CaAs

计算时间

2023-03-19 12:07:06.511411

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: agm005504455).

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 agm005504455
data_agm005504455
_cell_length_a     7.72396
_cell_length_b     7.72396
_cell_length_c     7.72396
_cell_angle_alpha  95.45867
_cell_angle_beta   95.45867
_cell_angle_gamma  144.07100
_cell_volume       257.21195
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.68049 0.31951 0.00000 1.00000
  Ca3 Ca 0.31951 0.68049 0.00000 1.00000
  Ca4 Ca 0.31951 0.31951 0.63902 1.00000
  Ca5 Ca 0.68049 0.68049 0.36098 1.00000
  As1 As 0.73001 0.00000 0.73001 1.00000
  As2 As 0.26999 0.00000 0.26999 1.00000
  As3 As 0.00000 0.26999 0.26999 1.00000
  As4 As 0.00000 0.73001 0.73001 1.00000
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