导航

HEAS Data Platform · 材料科学计算数据库

VPtBr6

Alexandria ALEX

Alex-ID: agm071071237 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
VPtBr6
Alex-ID
agm071071237
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,210.44
ų
晶胞参数 a
10.6573
Å
晶胞参数 b
10.6573
Å
晶胞参数 c
10.6573
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
VPtBr6
V
4.00 · 12.5%
Pt
4.00 · 12.5%
Br
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0371
eV/atom
形成能
-0.5282
eV/atom
校正后总能量
-117.8771
eV
原始总能量
-117.8771
eV

电子结构

间接带隙
0.4152
eV
直接带隙
0.4194
eV
费米能级态密度
5.4734
总磁矩
12.3368
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

VBr4 PtBr3 Pt

计算时间

2024-08-07 08:39:03.042381

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: agm071071237).

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 agm071071237
data_agm071071237
_cell_length_a     10.65731
_cell_length_b     10.65731
_cell_length_c     10.65731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1210.43961
_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 0.62500 0.62500 0.62500 1.00000
  V2 V 0.87500 0.37500 0.12500 1.00000
  V3 V 0.37500 0.12500 0.87500 1.00000
  V4 V 0.12500 0.87500 0.37500 1.00000
  Pt1 Pt 0.12500 0.12500 0.12500 1.00000
  Pt2 Pt 0.37500 0.87500 0.62500 1.00000
  Pt3 Pt 0.87500 0.62500 0.37500 1.00000
  Pt4 Pt 0.62500 0.37500 0.87500 1.00000
  Br1 Br 0.87275 0.38583 0.36547 1.00000
  Br2 Br 0.62725 0.61417 0.86547 1.00000
  Br3 Br 0.12725 0.88583 0.13453 1.00000
  Br4 Br 0.37275 0.11417 0.63453 1.00000
  Br5 Br 0.36547 0.87275 0.38583 1.00000
  Br6 Br 0.86547 0.62725 0.61417 1.00000
  Br7 Br 0.13453 0.12725 0.88583 1.00000
  Br8 Br 0.63453 0.37275 0.11417 1.00000
  Br9 Br 0.38583 0.36547 0.87275 1.00000
  Br10 Br 0.61417 0.86547 0.62725 1.00000
  Br11 Br 0.88583 0.13453 0.12725 1.00000
  Br12 Br 0.11417 0.63453 0.37275 1.00000
  Br13 Br 0.63583 0.62275 0.38453 1.00000
  Br14 Br 0.86417 0.37725 0.88453 1.00000
  Br15 Br 0.13583 0.87725 0.61547 1.00000
  Br16 Br 0.36417 0.12275 0.11547 1.00000
  Br17 Br 0.12275 0.11547 0.36417 1.00000
  Br18 Br 0.87725 0.61547 0.13583 1.00000
  Br19 Br 0.37725 0.88453 0.86417 1.00000
  Br20 Br 0.62275 0.38453 0.63583 1.00000
  Br21 Br 0.61547 0.13583 0.87725 1.00000
  Br22 Br 0.11547 0.36417 0.12275 1.00000
  Br23 Br 0.38453 0.63583 0.62275 1.00000
  Br24 Br 0.88453 0.86417 0.37725 1.00000
获取直接链接