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Ti5W3

Alexandria ALEX

Alex-ID: agm009259199 · 空间群: Immm (#71)

基础信息

化学式
Ti5W3
Alex-ID
agm009259199
元素数
2
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
130.63
ų
晶胞参数 a
7.1562
Å
晶胞参数 b
7.1562
Å
晶胞参数 c
7.1562
Å
α 角
143.56
°
β 角
142.86
°
γ 角
53.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ti5W3
Ti
5.00 · 62.5%
W
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0526
eV/atom
形成能
0.0040
eV/atom
校正后总能量
-78.3018
eV
原始总能量
-78.3018
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
12.7502
总磁矩
-0.0002
μB

其他信息

原型 ID

A3B5_39_spg71

分解产物

TiW4 Ti

计算时间

2024-03-08 14:38:40.482767

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: agm009259199).

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 agm009259199
data_agm009259199
_cell_length_a     7.15622
_cell_length_b     7.15622
_cell_length_c     7.15622
_cell_angle_alpha  143.55855
_cell_angle_beta   142.85825
_cell_angle_gamma  53.01481
_cell_volume       130.63218
_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
  Ti1 Ti 0.61974 0.11974 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.38026 0.88026 0.50000 1.00000
  Ti4 Ti 0.75249 0.75249 0.00000 1.00000
  Ti5 Ti 0.24751 0.24751 0.00000 1.00000
  W1 W 0.12388 0.62388 0.50000 1.00000
  W2 W 0.87612 0.37612 0.50000 1.00000
  W3 W 0.50000 0.50000 0.00000 1.00000
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