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VCr2H7

Alexandria ALEX

Alex-ID: agm006207697 · 空间群: P1 (#1)

基础信息

化学式
VCr2H7
Alex-ID
agm006207697
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
70.64
ų
晶胞参数 a
4.3692
Å
晶胞参数 b
4.2320
Å
晶胞参数 c
4.9479
Å
α 角
114.75
°
β 角
67.07
°
γ 角
118.99
°

组成

元素组成(原子分数)
组成信息
化学式
VCr2H7
H
7.00 · 70.0%
Cr
2.00 · 20.0%
V
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1375
eV/atom
形成能
0.0035
eV/atom
校正后总能量
-51.0081
eV
原始总能量
-51.0081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0243
eV
费米能级态密度
2.6642
总磁矩
3.7439
μB

其他信息

原型 ID

AB2C7_875_spg8

分解产物

VCrH4 CrH H2

计算时间

2024-02-01 14:26:19

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: agm006207697).

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 agm006207697
data_agm006207697
_cell_length_a     4.36916
_cell_length_b     4.23196
_cell_length_c     4.94790
_cell_angle_alpha  114.75222
_cell_angle_beta   67.06998
_cell_angle_gamma  118.98725
_cell_volume       70.63851
_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
  H1 H 0.18922 0.72541 0.35485 1.00000
  H2 H 0.78248 0.01471 0.78983 1.00000
  H3 H 0.33772 0.54399 0.80155 1.00000
  H4 H 0.03747 0.07394 0.10142 1.00000
  H5 H 0.63295 0.70992 0.36841 1.00000
  H6 H 0.59538 0.21435 0.36695 1.00000
  H7 H 0.78927 0.50171 0.79340 1.00000
  Cr1 Cr 0.36568 0.01394 0.72810 1.00000
  Cr2 Cr 0.58724 0.80386 0.08943 1.00000
  V1 V 0.91499 0.45557 0.07421 1.00000
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