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CaCrAs2

Alexandria ALEX

Alex-ID: agm002811372 · 空间群: I-42d (#122)

基础信息

化学式
CaCrAs2
Alex-ID
agm002811372
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
179.34
ų
晶胞参数 a
7.1851
Å
晶胞参数 b
7.1851
Å
晶胞参数 c
6.1548
Å
α 角
54.29
°
β 角
54.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaCrAs2
Cr
2.00 · 25.0%
As
4.00 · 50.0%
Ca
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2910
eV/atom
形成能
-0.3586
eV/atom
校正后总能量
-44.7181
eV
原始总能量
-44.7181
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
5.0325
总磁矩
4.8291
μB

其他信息

原型 ID

ABC2_1068_spg122

分解产物

CrAs CaAs

计算时间

2016-03-14 22:34:59

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: agm002811372).

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 agm002811372
data_agm002811372
_cell_length_a     7.18515
_cell_length_b     7.18515
_cell_length_c     6.15476
_cell_angle_alpha  54.28832
_cell_angle_beta   54.28832
_cell_angle_gamma  90.00000
_cell_volume       179.34412
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  As1 As 0.68289 0.12500 0.25000 1.00000
  As2 As 0.06711 0.62500 0.25000 1.00000
  As3 As 0.37500 0.31711 0.75000 1.00000
  As4 As 0.87500 0.93289 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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