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VIn(NiH4)2

Alexandria ALEX

Alex-ID: agm007408644 · 空间群: C2/m (#12)

基础信息

化学式
VIn(NiH4)2
Alex-ID
agm007408644
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
100.42
ų
晶胞参数 a
4.2728
Å
晶胞参数 b
4.8297
Å
晶胞参数 c
5.6155
Å
α 角
76.67
°
β 角
89.97
°
γ 角
116.27
°

组成

元素组成(原子分数)
组成信息
化学式
VIn(NiH4)2
V
1.00 · 8.3%
In
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1042
eV/atom
形成能
-0.0283
eV/atom
校正后总能量
-49.7130
eV
原始总能量
-49.7130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
4.0241
总磁矩
1.0815
μB

其他信息

原型 ID

ABC2D8_825_spg2

分解产物

InH10 NiH4 VH2 InNi

计算时间

2025-05-27 09:09:12

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: agm007408644).

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 agm007408644
data_agm007408644
_cell_length_a     4.27277
_cell_length_b     4.82975
_cell_length_c     5.61550
_cell_angle_alpha  76.67414
_cell_angle_beta   89.96837
_cell_angle_gamma  116.26955
_cell_volume       100.41649
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.71674 0.43311 0.38614 1.00000
  Ni2 Ni 0.28326 0.56689 0.61386 1.00000
  H1 H 0.39624 0.27575 0.62320 1.00000
  H2 H 0.12086 0.72441 0.37667 1.00000
  H3 H 0.60376 0.72425 0.37680 1.00000
  H4 H 0.38370 0.23911 0.25214 1.00000
  H5 H 0.61630 0.76089 0.74786 1.00000
  H6 H 0.85584 0.23904 0.25219 1.00000
  H7 H 0.14416 0.76096 0.74781 1.00000
  H8 H 0.87914 0.27559 0.62333 1.00000
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