导航

HEAS Data Platform · 材料科学计算数据库

Nb2Cr3W

Alexandria ALEX

Alex-ID: agm034653501 · 空间群: R-3m (#166)

基础信息

化学式
Nb2Cr3W
Alex-ID
agm034653501
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
89.76
ų
晶胞参数 a
5.0636
Å
晶胞参数 b
5.0636
Å
晶胞参数 c
5.0636
Å
α 角
59.03
°
β 角
59.03
°
γ 角
59.03
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2Cr3W
Nb
2.00 · 33.3%
Cr
3.00 · 50.0%
W
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0580
eV/atom
形成能
-0.0019
eV/atom
校正后总能量
-61.9739
eV
原始总能量
-61.9739
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
7.1345
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Nb2W5 NbCr2 NbW

计算时间

2025-04-13 15:37:46

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: agm034653501).

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 agm034653501
data_agm034653501
_cell_length_a     5.06356
_cell_length_b     5.06356
_cell_length_c     5.06356
_cell_angle_alpha  59.02534
_cell_angle_beta   59.02534
_cell_angle_gamma  59.02534
_cell_volume       89.76134
_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 0.37711 0.37711 0.37711 1.00000
  Nb2 Nb 0.62289 0.62289 0.62289 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
获取直接链接