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V5(FeH6)2

Alexandria ALEX

Alex-ID: agm003370198 · 空间群: C2/m (#12)

基础信息

化学式
V5(FeH6)2
Alex-ID
agm003370198
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
124.75
ų
晶胞参数 a
4.9285
Å
晶胞参数 b
5.3132
Å
晶胞参数 c
5.5492
Å
α 角
102.64
°
β 角
90.00
°
γ 角
117.63
°

组成

元素组成(原子分数)
组成信息
化学式
V5(FeH6)2
V
5.00 · 26.3%
Fe
2.00 · 10.5%
H
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1319
eV/atom
形成能
-0.1238
eV/atom
校正后总能量
-103.7468
eV
原始总能量
-103.7468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
8.8414
总磁矩
1.8969
μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

FeH VH2

计算时间

2022-02-06 21:36:29.258759

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: agm003370198).

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 agm003370198
data_agm003370198
_cell_length_a     4.92853
_cell_length_b     5.31324
_cell_length_c     5.54919
_cell_angle_alpha  102.64271
_cell_angle_beta   90.00000
_cell_angle_gamma  117.63238
_cell_volume       124.74891
_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 0.30637 0.61275 0.62881 1.00000
  V2 V 0.28620 0.57240 0.16897 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.71380 0.42760 0.83103 1.00000
  V5 V 0.69363 0.38725 0.37119 1.00000
  Fe1 Fe 0.75583 0.00000 0.00000 1.00000
  Fe2 Fe 0.24417 1.00000 1.00000 1.00000
  H1 H 0.93523 0.87047 0.15056 1.00000
  H2 H 0.11506 0.63730 0.90359 1.00000
  H3 H 0.52224 0.63730 0.90359 1.00000
  H4 H 0.09364 0.69347 0.41863 1.00000
  H5 H 0.59983 0.69347 0.41863 1.00000
  H6 H 0.50630 0.01260 0.78664 1.00000
  H7 H 0.49370 0.98740 0.21336 1.00000
  H8 H 0.90636 0.30653 0.58137 1.00000
  H9 H 0.40017 0.30653 0.58137 1.00000
  H10 H 0.88494 0.36270 0.09641 1.00000
  H11 H 0.47776 0.36270 0.09641 1.00000
  H12 H 0.06477 0.12953 0.84944 1.00000
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