导航

HEAS Data Platform · 材料科学计算数据库

V12P5H2

Alexandria ALEX

Alex-ID: agm003370177 · 空间群: C2/m (#12)

基础信息

化学式
V12P5H2
Alex-ID
agm003370177
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
242.32
ų
晶胞参数 a
6.1265
Å
晶胞参数 b
6.8933
Å
晶胞参数 c
6.6276
Å
α 角
103.31
°
β 角
90.00
°
γ 角
116.38
°

组成

元素组成(原子分数)
组成信息
化学式
V12P5H2
V
12.00 · 63.2%
P
5.00 · 26.3%
H
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.2457
eV/atom
形成能
-0.4411
eV/atom
校正后总能量
-151.3326
eV
原始总能量
-151.3326
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
13.3324
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

V2P V3P VH2

计算时间

2022-02-06 21:50:35.743091

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: agm003370177).

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 agm003370177
data_agm003370177
_cell_length_a     6.12646
_cell_length_b     6.89329
_cell_length_c     6.62761
_cell_angle_alpha  103.31134
_cell_angle_beta   90.00000
_cell_angle_gamma  116.38356
_cell_volume       242.31667
_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 0.00375 0.00749 0.17214 1.00000
  V2 V 0.10127 0.70201 0.92018 1.00000
  V3 V 0.60074 0.70201 0.92018 1.00000
  V4 V 0.11807 0.72710 0.43264 1.00000
  V5 V 0.60903 0.72710 0.43264 1.00000
  V6 V 0.49637 0.99275 0.75294 1.00000
  V7 V 0.50363 0.00725 0.24706 1.00000
  V8 V 0.88193 0.27290 0.56736 1.00000
  V9 V 0.39097 0.27290 0.56736 1.00000
  V10 V 0.89873 0.29799 0.07982 1.00000
  V11 V 0.39926 0.29799 0.07982 1.00000
  V12 V 0.99625 0.99251 0.82786 1.00000
  P1 P 0.28810 0.57621 0.63888 1.00000
  P2 P 0.29780 0.59560 0.15250 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.70220 0.40440 0.84750 1.00000
  P5 P 0.71190 0.42379 0.36112 1.00000
  H1 H 0.71995 0.00000 0.00000 1.00000
  H2 H 0.28005 1.00000 1.00000 1.00000
获取直接链接