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Cu4MoAsH6

Alexandria ALEX

Alex-ID: agm079299773 · 空间群: P1 (#1)

基础信息

化学式
Cu4MoAsH6
Alex-ID
agm079299773
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
116.55
ų
晶胞参数 a
6.2435
Å
晶胞参数 b
5.0839
Å
晶胞参数 c
4.8177
Å
α 角
62.67
°
β 角
60.34
°
γ 角
69.52
°

组成

元素组成(原子分数)
组成信息
化学式
Cu4MoAsH6
Cu
4.00 · 33.3%
Mo
1.00 · 8.3%
As
1.00 · 8.3%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1627
eV/atom
形成能
0.0961
eV/atom
校正后总能量
-50.4051
eV
原始总能量
-50.4051
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
2.6133
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D6_301_spg1

分解产物

CuH4 Mo5As4 AsH9 Cu

计算时间

2025-05-27 18:54:00

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: agm079299773).

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 agm079299773
data_agm079299773
_cell_length_a     6.24352
_cell_length_b     5.08389
_cell_length_c     4.81767
_cell_angle_alpha  62.66848
_cell_angle_beta   60.34335
_cell_angle_gamma  69.52170
_cell_volume       116.55324
_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
  Cu1 Cu 0.89827 0.20018 0.72242 1.00000
  Cu2 Cu 0.27424 0.84532 0.74922 1.00000
  Cu3 Cu 0.02211 0.13254 0.16725 1.00000
  Cu4 Cu 0.84943 0.69917 0.23488 1.00000
  Mo1 Mo 0.49092 0.30345 0.62296 1.00000
  As1 As 0.27823 0.36283 0.22993 1.00000
  H1 H 0.27332 0.65516 0.55184 1.00000
  H2 H 0.46961 0.91802 0.84114 1.00000
  H3 H 0.65757 0.54338 0.19963 1.00000
  H4 H 0.72852 0.05329 0.37289 1.00000
  H5 H 0.65115 0.02816 0.89831 1.00000
  H6 H 0.65662 0.50850 0.65953 1.00000
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