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V5(WN4)3

Alexandria ALEX

Alex-ID: agm044306272 · 空间群: P1 (#1)

基础信息

化学式
V5(WN4)3
Alex-ID
agm044306272
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
203.62
ų
晶胞参数 a
5.4637
Å
晶胞参数 b
6.0032
Å
晶胞参数 c
7.8356
Å
α 角
117.63
°
β 角
116.20
°
γ 角
81.93
°

组成

元素组成(原子分数)
组成信息
化学式
V5(WN4)3
V
5.00 · 25.0%
W
3.00 · 15.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.4739
eV/atom
形成能
-0.4518
eV/atom
校正后总能量
-188.9173
eV
原始总能量
-188.9173
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
7.1029
总磁矩
0.0911
μB

其他信息

原型 ID

A3B5C12_737_spg1

分解产物

W2N3 N2 VN

计算时间

2024-10-14 22:05:01.001787

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: agm044306272).

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 agm044306272
data_agm044306272
_cell_length_a     5.46370
_cell_length_b     6.00323
_cell_length_c     7.83562
_cell_angle_alpha  117.63431
_cell_angle_beta   116.20264
_cell_angle_gamma  81.92907
_cell_volume       203.61986
_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 0.62579 0.74094 0.30113 1.00000
  V2 V 0.63596 0.65605 0.91471 1.00000
  V3 V 0.18501 0.33108 0.06668 1.00000
  V4 V 0.19300 0.29932 0.58631 1.00000
  V5 V 0.19395 0.81129 0.85478 1.00000
  W1 W 0.57386 0.22072 0.93707 1.00000
  W2 W 0.16198 0.79749 0.46958 1.00000
  W3 W 0.56281 0.27788 0.43164 1.00000
  N1 N 0.41307 0.55932 0.34733 1.00000
  N2 N 0.32766 0.53015 0.95297 1.00000
  N3 N 0.96738 0.03185 0.03356 1.00000
  N4 N 0.87565 0.05228 0.45824 1.00000
  N5 N 0.28348 0.98143 0.34073 1.00000
  N6 N 0.88682 0.73930 0.57113 1.00000
  N7 N 0.61222 0.32047 0.72132 1.00000
  N8 N 0.48257 0.10127 0.11450 1.00000
  N9 N 0.46269 0.84234 0.74735 1.00000
  N10 N 0.12056 0.13995 0.25864 1.00000
  N11 N 0.86282 0.55631 0.15865 1.00000
  N12 N 0.89104 0.53822 0.60593 1.00000
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