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NbCdW2

Alexandria ALEX

Alex-ID: agm002111101 · 空间群: P1 (#1)

基础信息

化学式
NbCdW2
Alex-ID
agm002111101
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
140.86
ų
晶胞参数 a
2.7868
Å
晶胞参数 b
5.3868
Å
晶胞参数 c
9.5563
Å
α 角
90.74
°
β 角
90.42
°
γ 角
100.87
°

组成

元素组成(原子分数)
组成信息
化学式
NbCdW2
Nb
2.00 · 25.0%
Cd
2.00 · 25.0%
W
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2973
eV/atom
形成能
0.2386
eV/atom
校正后总能量
-71.8907
eV
原始总能量
-71.8907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0662
eV
费米能级态密度
5.6481
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_3076_spg1

分解产物

Nb2W5 Cd NbW

计算时间

2021-11-11 14:49:26.512621

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: agm002111101).

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 agm002111101
data_agm002111101
_cell_length_a     2.78676
_cell_length_b     5.38681
_cell_length_c     9.55632
_cell_angle_alpha  90.73734
_cell_angle_beta   90.41861
_cell_angle_gamma  100.86896
_cell_volume       140.86471
_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 0.99469 0.65694 0.73278 1.00000
  Nb2 Nb 0.75505 0.90883 0.97859 1.00000
  Cd1 Cd 0.03839 0.65376 0.23688 1.00000
  Cd2 Cd 0.47533 0.16373 0.23804 1.00000
  W1 W 0.25567 0.40228 0.96716 1.00000
  W2 W 0.22949 0.40181 0.49927 1.00000
  W3 W 0.73138 0.90557 0.49599 1.00000
  W4 W 0.48937 0.15714 0.73210 1.00000
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