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Sb5Mo

Alexandria ALEX

Alex-ID: agm005448062 · 空间群: Cm (#8)

基础信息

化学式
Sb5Mo
Alex-ID
agm005448062
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
174.59
ų
晶胞参数 a
7.2892
Å
晶胞参数 b
7.2892
Å
晶胞参数 c
8.7081
Å
α 角
57.58
°
β 角
57.58
°
γ 角
26.89
°

组成

元素组成(原子分数)
组成信息
化学式
Sb5Mo
Sb
5.00 · 83.3%
Mo
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1229
eV/atom
形成能
0.1112
eV/atom
校正后总能量
-30.7756
eV
原始总能量
-30.7756
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
1.6331
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_425_spg8

分解产物

Sb7Mo3 Sb

计算时间

2023-03-21 15:26:09.501201

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: agm005448062).

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 agm005448062
data_agm005448062
_cell_length_a     7.28918
_cell_length_b     7.28918
_cell_length_c     8.70805
_cell_angle_alpha  57.57823
_cell_angle_beta   57.57823
_cell_angle_gamma  26.89012
_cell_volume       174.59347
_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
  Sb1 Sb 0.31418 0.31418 0.31010 1.00000
  Sb2 Sb 0.65325 0.65325 0.77126 1.00000
  Sb3 Sb 0.54707 0.54707 0.18202 1.00000
  Sb4 Sb 0.02274 0.02274 0.62559 1.00000
  Sb5 Sb 0.32633 0.32633 0.95085 1.00000
  Mo1 Mo 0.96977 0.96977 0.99352 1.00000
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