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Ta8NbW2

Alexandria ALEX

Alex-ID: agm005850007 · 空间群: C2/m (#12)

基础信息

化学式
Ta8NbW2
Alex-ID
agm005850007
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
196.08
ų
晶胞参数 a
4.6517
Å
晶胞参数 b
7.1344
Å
晶胞参数 c
7.3997
Å
α 角
120.90
°
β 角
108.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta8NbW2
Ta
8.00 · 72.7%
Nb
1.00 · 9.1%
W
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-0.0472
eV/atom
校正后总能量
-131.3169
eV
原始总能量
-131.3169
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
13.1549
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_287_spg12

分解产物

Ta5W2 Ta2Nb Ta

计算时间

2023-09-27 13:45:34

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: agm005850007).

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 agm005850007
data_agm005850007
_cell_length_a     4.65172
_cell_length_b     7.13438
_cell_length_c     7.39974
_cell_angle_alpha  120.89754
_cell_angle_beta   108.31954
_cell_angle_gamma  90.00000
_cell_volume       196.07956
_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 0.59474 0.73275 0.18948 1.00000
  Ta2 Ta 0.31788 0.55483 0.63576 1.00000
  Ta3 Ta 0.13925 0.08768 0.27851 1.00000
  Ta4 Ta 0.04900 0.37172 0.09800 1.00000
  Ta5 Ta 0.86075 0.91232 0.72149 1.00000
  Ta6 Ta 0.68212 0.44517 0.36424 1.00000
  Ta7 Ta 0.40526 0.26725 0.81052 1.00000
  Ta8 Ta 0.95100 0.62828 0.90200 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  W1 W 0.22587 0.81539 0.45173 1.00000
  W2 W 0.77413 0.18461 0.54827 1.00000
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