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Cr4MoH8

Alexandria ALEX

Alex-ID: agm007341888 · 空间群: P1 (#1)

基础信息

化学式
Cr4MoH8
Alex-ID
agm007341888
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
89.10
ų
晶胞参数 a
4.7579
Å
晶胞参数 b
5.2183
Å
晶胞参数 c
5.1243
Å
α 角
120.51
°
β 角
119.34
°
γ 角
91.29
°

组成

元素组成(原子分数)
组成信息
化学式
Cr4MoH8
Cr
4.00 · 30.8%
Mo
1.00 · 7.7%
H
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1319
eV/atom
形成能
0.0555
eV/atom
校正后总能量
-74.5211
eV
原始总能量
-74.5211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
5.5503
总磁矩
0.4208
μB

其他信息

原型 ID

AB4C8_513_spg12

分解产物

Mo2H3 H2 CrH

计算时间

2024-06-24 12:12:11.417106

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: agm007341888).

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 agm007341888
data_agm007341888
_cell_length_a     4.75790
_cell_length_b     5.21831
_cell_length_c     5.12433
_cell_angle_alpha  120.51379
_cell_angle_beta   119.33828
_cell_angle_gamma  91.28531
_cell_volume       89.10188
_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 0.03812 0.01277 0.06497 1.00000
  Cr2 Cr 0.01433 0.98865 0.51665 1.00000
  Cr3 Cr 0.06478 0.52844 0.59750 1.00000
  Cr4 Cr 0.67493 0.39834 0.80636 1.00000
  Mo1 Mo 0.39003 0.63556 0.32836 1.00000
  H1 H 0.31502 0.37925 0.85261 1.00000
  H2 H 0.76396 0.58696 0.26621 1.00000
  H3 H 0.47465 0.28856 0.34492 1.00000
  H4 H 0.80277 0.12711 0.24635 1.00000
  H5 H 0.59406 0.73378 0.81099 1.00000
  H6 H 0.75219 0.04042 0.69772 1.00000
  H7 H 0.34833 0.83723 0.11496 1.00000
  H8 H 0.26681 0.94292 0.85240 1.00000
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