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V7(PH)2

Alexandria ALEX

Alex-ID: agm003318655 · 空间群: C2/m (#12)

基础信息

化学式
V7(PH)2
Alex-ID
agm003318655
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
128.50
ų
晶胞参数 a
4.4983
Å
晶胞参数 b
5.4122
Å
晶胞参数 c
5.4122
Å
α 角
86.51
°
β 角
98.92
°
γ 角
98.92
°

组成

元素组成(原子分数)
组成信息
化学式
V7(PH)2
V
7.00 · 63.6%
P
2.00 · 18.2%
H
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.3668
eV/atom
形成能
-0.2015
eV/atom
校正后总能量
-83.3458
eV
原始总能量
-83.3458
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
10.2463
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B2C7_322_spg12

分解产物

V3P VH2

计算时间

2022-01-22 09:17:53.488210

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: agm003318655).

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 agm003318655
data_agm003318655
_cell_length_a     4.49831
_cell_length_b     5.41221
_cell_length_c     5.41221
_cell_angle_alpha  86.50992
_cell_angle_beta   98.92312
_cell_angle_gamma  98.92312
_cell_volume       128.50280
_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 0.73178 0.88096 0.51159 1.00000
  V2 V 0.26822 0.48841 0.11904 1.00000
  V3 V 0.26822 0.11904 0.48841 1.00000
  V4 V 0.73178 0.51159 0.88096 1.00000
  V5 V 0.50000 0.00000 0.00000 1.00000
  V6 V 0.24052 0.60356 0.60356 1.00000
  V7 V 0.75948 0.39644 0.39644 1.00000
  P1 P 0.00000 0.19454 0.80546 1.00000
  P2 P 1.00000 0.80546 0.19454 1.00000
  H1 H 0.44588 0.21768 0.21768 1.00000
  H2 H 0.55412 0.78232 0.78232 1.00000
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