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Nb4WC5

Alexandria ALEX

Alex-ID: agm005506511 · 空间群: R-3m (#166)

基础信息

化学式
Nb4WC5
Alex-ID
agm005506511
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
112.41
ų
晶胞参数 a
13.0657
Å
晶胞参数 b
13.0657
Å
晶胞参数 c
13.0657
Å
α 角
13.92
°
β 角
13.92
°
γ 角
13.92
°

组成

元素组成(原子分数)
组成信息
化学式
Nb4WC5
Nb
4.00 · 40.0%
W
1.00 · 10.0%
C
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1057
eV/atom
形成能
-0.3361
eV/atom
校正后总能量
-102.7121
eV
原始总能量
-102.7121
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
5.1245
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_27_spg166

分解产物

WC Nb6C5 C

计算时间

2023-03-20 22:09:31.921950

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: agm005506511).

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 agm005506511
data_agm005506511
_cell_length_a     13.06567
_cell_length_b     13.06567
_cell_length_c     13.06567
_cell_angle_alpha  13.92473
_cell_angle_beta   13.92473
_cell_angle_gamma  13.92473
_cell_volume       112.41373
_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 0.10084 0.10084 0.10084 1.00000
  Nb2 Nb 0.70037 0.70037 0.70037 1.00000
  Nb3 Nb 0.29963 0.29963 0.29963 1.00000
  Nb4 Nb 0.89916 0.89916 0.89916 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  C1 C 0.59922 0.59922 0.59922 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
  C3 C 0.40078 0.40078 0.40078 1.00000
  C4 C 0.19832 0.19832 0.19832 1.00000
  C5 C 0.80168 0.80168 0.80168 1.00000
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