导航

HEAS Data Platform · 材料科学计算数据库

Nb3V8W

Alexandria ALEX

Alex-ID: agm050194875 · 空间群: R3m (#160)

基础信息

化学式
Nb3V8W
Alex-ID
agm050194875
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
180.48
ų
晶胞参数 a
8.7157
Å
晶胞参数 b
8.7157
Å
晶胞参数 c
8.7157
Å
α 角
33.59
°
β 角
33.59
°
γ 角
33.59
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3V8W
Nb
3.00 · 25.0%
V
8.00 · 66.7%
W
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-0.0590
eV/atom
校正后总能量
-116.8197
eV
原始总能量
-116.8197
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
20.7005
总磁矩
0.0002
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

NbV2 NbV4W

计算时间

2024-09-25 06:11:56.650410

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: agm050194875).

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 agm050194875
data_agm050194875
_cell_length_a     8.71574
_cell_length_b     8.71574
_cell_length_c     8.71574
_cell_angle_alpha  33.58626
_cell_angle_beta   33.58626
_cell_angle_gamma  33.58626
_cell_volume       180.47948
_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
  Nb1 Nb 0.62510 0.62510 0.62510 1.00000
  Nb2 Nb 0.00079 0.00079 0.00079 1.00000
  Nb3 Nb 0.49924 0.49924 0.49924 1.00000
  V1 V 0.56314 0.56314 0.06420 1.00000
  V2 V 0.06188 0.06188 0.56068 1.00000
  V3 V 0.56314 0.06420 0.56314 1.00000
  V4 V 0.06188 0.56068 0.06188 1.00000
  V5 V 0.81225 0.81225 0.81225 1.00000
  V6 V 0.31273 0.31273 0.31273 1.00000
  V7 V 0.06420 0.56314 0.56314 1.00000
  V8 V 0.56068 0.06188 0.06188 1.00000
  W1 W 0.12499 0.12499 0.12499 1.00000
获取直接链接