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Nb2V2W5

Alexandria ALEX

Alex-ID: agm005567992 · 空间群: Ima2 (#46)

基础信息

化学式
Nb2V2W5
Alex-ID
agm005567992
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
313.02
ų
晶胞参数 a
6.4739
Å
晶胞参数 b
7.3060
Å
晶胞参数 c
8.2232
Å
α 角
116.37
°
β 角
113.18
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2V2W5
Nb
4.00 · 22.2%
V
4.00 · 22.2%
W
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.7980
eV/atom
形成能
0.7073
eV/atom
校正后总能量
-193.5544
eV
原始总能量
-193.5544
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
15.8966
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_202_spg46

分解产物

Nb2V3W V2W5 NbW

计算时间

2023-06-03 11:53:11.833241

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: agm005567992).

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 agm005567992
data_agm005567992
_cell_length_a     6.47390
_cell_length_b     7.30603
_cell_length_c     8.22316
_cell_angle_alpha  116.37456
_cell_angle_beta   113.18103
_cell_angle_gamma  90.00000
_cell_volume       313.02178
_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 0.01819 0.00000 0.00000 1.00000
  Nb2 Nb 0.51819 0.50000 0.00000 1.00000
  Nb3 Nb 0.24362 0.26480 0.50000 1.00000
  Nb4 Nb 0.74362 0.73520 0.50000 1.00000
  V1 V 0.50432 0.12489 0.26619 1.00000
  V2 V 0.23813 0.87511 0.73381 1.00000
  V3 V 0.00432 0.64130 0.26619 1.00000
  V4 V 0.73813 0.35870 0.73381 1.00000
  W1 W 0.13500 0.25827 0.89324 1.00000
  W2 W 0.24176 0.74173 0.10676 1.00000
  W3 W 0.63500 0.13496 0.89324 1.00000
  W4 W 0.74176 0.86504 0.10676 1.00000
  W5 W 0.32308 0.44287 0.28572 1.00000
  W6 W 0.03736 0.55713 0.71428 1.00000
  W7 W 0.82308 0.34285 0.28572 1.00000
  W8 W 0.53736 0.65715 0.71428 1.00000
  W9 W 0.92254 0.05433 0.50000 1.00000
  W10 W 0.42254 0.94567 0.50000 1.00000
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