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MoBrCl5

Alexandria ALEX

Alex-ID: agm005807153 · 空间群: P-1 (#2)

基础信息

化学式
MoBrCl5
Alex-ID
agm005807153
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
529.28
ų
晶胞参数 a
11.0971
Å
晶胞参数 b
11.1143
Å
晶胞参数 c
12.3620
Å
α 角
48.98
°
β 角
28.09
°
γ 角
49.12
°

组成

元素组成(原子分数)
组成信息
化学式
MoBrCl5
Mo
2.00 · 14.3%
Br
2.00 · 14.3%
Cl
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1964
eV/atom
形成能
-0.9096
eV/atom
校正后总能量
-50.2805
eV
原始总能量
-50.2805
eV

电子结构

间接带隙
0.5116
eV
直接带隙
0.5165
eV
费米能级态密度
0.3553
总磁矩
4.0395
μB

其他信息

原型 ID

ABC5_888_spg2

分解产物

MoCl5 Br

计算时间

2023-07-14 13:40:48.108502

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: agm005807153).

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 agm005807153
data_agm005807153
_cell_length_a     11.09710
_cell_length_b     11.11432
_cell_length_c     12.36205
_cell_angle_alpha  48.98348
_cell_angle_beta   28.08924
_cell_angle_gamma  49.11785
_cell_volume       529.28490
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.42413 0.70694 0.25192 1.00000
  Br2 Br 0.57587 0.29306 0.74808 1.00000
  Cl1 Cl 0.81655 0.76045 0.32565 1.00000
  Cl2 Cl 0.03867 0.11586 0.39193 1.00000
  Cl3 Cl 0.43305 0.86084 0.80364 1.00000
  Cl4 Cl 0.86732 0.09993 0.22808 1.00000
  Cl5 Cl 0.20420 0.41701 0.04509 1.00000
  Cl6 Cl 0.79580 0.58299 0.95491 1.00000
  Cl7 Cl 0.13268 0.90007 0.77192 1.00000
  Cl8 Cl 0.56695 0.13916 0.19636 1.00000
  Cl9 Cl 0.96133 0.88414 0.60807 1.00000
  Cl10 Cl 0.18345 0.23955 0.67435 1.00000
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