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TaNb3W8

Alexandria ALEX

Alex-ID: agm017157104 · 空间群: Immm (#71)

基础信息

化学式
TaNb3W8
Alex-ID
agm017157104
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
200.93
ų
晶胞参数 a
7.0306
Å
晶胞参数 b
7.0306
Å
晶胞参数 c
7.0306
Å
α 角
142.24
°
β 角
99.37
°
γ 角
92.67
°

组成

元素组成(原子分数)
组成信息
化学式
TaNb3W8
Ta
1.00 · 8.3%
Nb
3.00 · 25.0%
W
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-0.0815
eV/atom
校正后总能量
-146.6655
eV
原始总能量
-146.6655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
5.9933
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_250_spg121

分解产物

Nb2W5 NbW TaW2

计算时间

2024-12-05 10:27:19.644089

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: agm017157104).

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 agm017157104
data_agm017157104
_cell_length_a     7.03058
_cell_length_b     7.03058
_cell_length_c     7.03058
_cell_angle_alpha  142.23861
_cell_angle_beta   99.37251
_cell_angle_gamma  92.66978
_cell_volume       200.93432
_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
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.25061 0.50000 0.75061 1.00000
  Nb2 Nb 0.74939 0.50000 0.24939 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  W1 W 0.32964 0.32964 0.00000 1.00000
  W2 W 0.82955 0.32955 0.50000 1.00000
  W3 W 0.67036 0.67036 0.00000 1.00000
  W4 W 0.17045 0.67045 0.50000 1.00000
  W5 W 0.57984 0.82982 0.75002 1.00000
  W6 W 0.92020 0.17018 0.75002 1.00000
  W7 W 0.42016 0.17018 0.24998 1.00000
  W8 W 0.07980 0.82982 0.24998 1.00000
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