导航

HEAS Data Platform · 材料科学计算数据库

CrTeAs2

Alexandria ALEX

Alex-ID: agm004311684 · 空间群: C2/m (#12)

基础信息

化学式
CrTeAs2
Alex-ID
agm004311684
元素数
3
位点数
4
空间群
C2/m (#12)
晶系
monoclinic
体积
88.20
ų
晶胞参数 a
3.6520
Å
晶胞参数 b
3.6520
Å
晶胞参数 c
8.7375
Å
α 角
101.58
°
β 角
101.58
°
γ 角
50.92
°

组成

元素组成(原子分数)
组成信息
化学式
CrTeAs2
As
2.00 · 50.0%
Cr
1.00 · 25.0%
Te
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2147
eV/atom
形成能
0.0877
eV/atom
校正后总能量
-21.7133
eV
原始总能量
-21.7133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
2.7002
总磁矩
1.6598
μB

其他信息

原型 ID

ABC2_5983_spg8

分解产物

CrAs2 Cr5Te8 As

计算时间

2023-03-07 19:48:31.157093

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: agm004311684).

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 agm004311684
data_agm004311684
_cell_length_a     3.65199
_cell_length_b     3.65199
_cell_length_c     8.73747
_cell_angle_alpha  101.57862
_cell_angle_beta   101.57862
_cell_angle_gamma  50.92454
_cell_volume       88.20195
_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
  As1 As 0.88674 0.88674 0.08303 1.00000
  As2 As 0.61326 0.61326 0.41697 1.00000
  Cr1 Cr 0.25000 0.25000 0.25000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
获取直接链接