导航

HEAS Data Platform · 材料科学计算数据库

Nb(VW)2

Alexandria ALEX

Alex-ID: agm003402437 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Nb(VW)2
Alex-ID
agm003402437
元素数
3
位点数
10
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
163.21
ų
晶胞参数 a
3.1369
Å
晶胞参数 b
5.3296
Å
晶胞参数 c
10.2144
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.11
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(VW)2
Nb
2.00 · 20.0%
V
4.00 · 40.0%
W
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.4103
eV/atom
形成能
0.3190
eV/atom
校正后总能量
-105.2366
eV
原始总能量
-105.2366
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
10.1233
总磁矩
-0.0007
μB

其他信息

原型 ID

AB2C2_2024_spg36

分解产物

Nb2V3W V2W5 NbW

计算时间

2022-02-12 02:11:38.899345

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: agm003402437).

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 agm003402437
data_agm003402437
_cell_length_a     3.13687
_cell_length_b     5.32964
_cell_length_c     10.21435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.11469
_cell_volume       163.20579
_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 0.63642 0.27284 0.00655 1.00000
  Nb2 Nb 0.36358 0.72716 0.50655 1.00000
  V1 V 0.26617 0.53234 0.20451 1.00000
  V2 V 0.02330 0.04660 0.80716 1.00000
  V3 V 0.73383 0.46766 0.70451 1.00000
  V4 V 0.97670 0.95340 0.30716 1.00000
  W1 W 0.92851 0.85703 0.07680 1.00000
  W2 W 0.32722 0.65445 0.89029 1.00000
  W3 W 0.07149 0.14297 0.57680 1.00000
  W4 W 0.67278 0.34555 0.39029 1.00000
获取直接链接