导航

HEAS Data Platform · 材料科学计算数据库

VS2Br2N3

Alexandria ALEX

Alex-ID: agm005286919 · 空间群: P-1 (#2)

基础信息

化学式
VS2Br2N3
Alex-ID
agm005286919
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
384.20
ų
晶胞参数 a
6.0404
Å
晶胞参数 b
8.0309
Å
晶胞参数 c
8.3879
Å
α 角
86.42
°
β 角
99.96
°
γ 角
106.51
°

组成

元素组成(原子分数)
组成信息
化学式
VS2Br2N3
V
2.00 · 12.5%
S
4.00 · 25.0%
Br
4.00 · 25.0%
N
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1781
eV/atom
形成能
-0.4470
eV/atom
校正后总能量
-96.3053
eV
原始总能量
-93.6515
eV

电子结构

间接带隙
0.7676
eV
直接带隙
0.7811
eV
费米能级态密度
-0.4069
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D3_50_spg2

分解产物

V10S40Br3 SN V(Br2N)2 VN

计算时间

2023-05-07 09:51:30.832135

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: agm005286919).

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 agm005286919
data_agm005286919
_cell_length_a     6.04040
_cell_length_b     8.03092
_cell_length_c     8.38794
_cell_angle_alpha  86.42026
_cell_angle_beta   99.96341
_cell_angle_gamma  106.50962
_cell_volume       384.20153
_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 0.23842 0.99635 0.13280 1.00000
  V2 V 0.76158 0.00365 0.86720 1.00000
  S1 S 0.79099 0.70978 0.19686 1.00000
  S2 S 0.77532 0.27917 0.59052 1.00000
  S3 S 0.22468 0.72083 0.40948 1.00000
  S4 S 0.20901 0.29022 0.80314 1.00000
  Br1 Br 0.25131 0.25586 0.27116 1.00000
  Br2 Br 0.65709 0.19170 0.06644 1.00000
  Br3 Br 0.34291 0.80830 0.93356 1.00000
  Br4 Br 0.74869 0.74414 0.72884 1.00000
  N1 N 0.33324 0.88162 0.30032 1.00000
  N2 N 0.66676 0.11838 0.69968 1.00000
  N3 N 0.06983 0.12547 0.89753 1.00000
  N4 N 0.94938 0.64457 0.34452 1.00000
  N5 N 0.05062 0.35543 0.65548 1.00000
  N6 N 0.93017 0.87453 0.10247 1.00000
获取直接链接