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V8Fe2H

Alexandria ALEX

Alex-ID: agm003529752 · 空间群: C2/m (#12)

基础信息

化学式
V8Fe2H
Alex-ID
agm003529752
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
129.75
ų
晶胞参数 a
4.0604
Å
晶胞参数 b
5.0228
Å
晶胞参数 c
6.7780
Å
α 角
99.86
°
β 角
107.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V8Fe2H
V
8.00 · 72.7%
Fe
2.00 · 18.2%
H
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1367
eV/atom
形成能
-0.0270
eV/atom
校正后总能量
-93.4114
eV
原始总能量
-93.4114
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
7.5044
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_592_spg12

分解产物

V3Fe V3H2 V9Fe2

计算时间

2022-03-15 09:09:46.502170

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: agm003529752).

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 agm003529752
data_agm003529752
_cell_length_a     4.06040
_cell_length_b     5.02282
_cell_length_c     6.77802
_cell_angle_alpha  99.86401
_cell_angle_beta   107.42919
_cell_angle_gamma  90.00000
_cell_volume       129.74507
_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 0.39662 0.55241 0.79325 1.00000
  V2 V 0.61463 0.93923 0.22925 1.00000
  V3 V 0.79938 0.84239 0.59875 1.00000
  V4 V 0.99686 0.25160 0.99371 1.00000
  V5 V 0.20062 0.15761 0.40125 1.00000
  V6 V 0.38537 0.06077 0.77075 1.00000
  V7 V 0.60338 0.44759 0.20675 1.00000
  V8 V 0.00315 0.74840 0.00629 1.00000
  Fe1 Fe 0.79932 0.35652 0.59865 1.00000
  Fe2 Fe 0.20068 0.64348 0.40135 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
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