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V8Mo6H

Alexandria ALEX

Alex-ID: agm072899255 · 空间群: P1 (#1)

基础信息

化学式
V8Mo6H
Alex-ID
agm072899255
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
204.97
ų
晶胞参数 a
4.3406
Å
晶胞参数 b
6.7378
Å
晶胞参数 c
7.5461
Å
α 角
100.68
°
β 角
89.96
°
γ 角
108.73
°

组成

元素组成(原子分数)
组成信息
化学式
V8Mo6H
V
8.00 · 53.3%
Mo
6.00 · 40.0%
H
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
-0.1260
eV/atom
校正后总能量
-143.0654
eV
原始总能量
-143.0654
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
13.8616
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_677_spg2

分解产物

V4Mo3 VMo V3H2

计算时间

2024-10-06 12:40:59.251928

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: agm072899255).

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 agm072899255
data_agm072899255
_cell_length_a     4.34061
_cell_length_b     6.73778
_cell_length_c     7.54607
_cell_angle_alpha  100.67637
_cell_angle_beta   89.96246
_cell_angle_gamma  108.73310
_cell_volume       204.97267
_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
  V1 V 0.25555 0.99251 0.75031 1.00000
  V2 V 0.75252 0.99569 0.24801 1.00000
  V3 V 0.34045 0.13940 0.10529 1.00000
  V4 V 0.04213 0.56934 0.68052 1.00000
  V5 V 0.89651 0.28443 0.95645 1.00000
  V6 V 0.67620 0.84620 0.88436 1.00000
  V7 V 0.97002 0.42376 0.31402 1.00000
  V8 V 0.11527 0.71272 0.03427 1.00000
  Mo1 Mo 0.46935 0.42584 0.82069 1.00000
  Mo2 Mo 0.61250 0.70971 0.53362 1.00000
  Mo3 Mo 0.18262 0.85109 0.38853 1.00000
  Mo4 Mo 0.54079 0.56498 0.17238 1.00000
  Mo5 Mo 0.39808 0.28018 0.45972 1.00000
  Mo6 Mo 0.82692 0.13986 0.60613 1.00000
  H1 H 0.92109 0.06428 0.04570 1.00000
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