导航

HEAS Data Platform · 材料科学计算数据库

Ti3VW5

Alexandria ALEX

Alex-ID: agm072297207 · 空间群: Cm (#8)

基础信息

化学式
Ti3VW5
Alex-ID
agm072297207
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
143.25
ų
晶胞参数 a
5.2333
Å
晶胞参数 b
5.2333
Å
晶胞参数 c
6.8872
Å
α 角
78.30
°
β 角
78.30
°
γ 角
51.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3VW5
Ti
3.00 · 33.3%
V
1.00 · 11.1%
W
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0572
eV/atom
形成能
-0.0206
eV/atom
校正后总能量
-97.7542
eV
原始总能量
-97.7542
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
10.2318
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_337_spg8

分解产物

VW Ti TiW4

计算时间

2024-09-24 22:48:57.948629

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: agm072297207).

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 agm072297207
data_agm072297207
_cell_length_a     5.23327
_cell_length_b     5.23327
_cell_length_c     6.88724
_cell_angle_alpha  78.30493
_cell_angle_beta   78.30493
_cell_angle_gamma  51.20338
_cell_volume       143.24521
_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 0.93039 0.93039 0.17345 1.00000
  Ti2 Ti 0.26175 0.26175 0.17350 1.00000
  Ti3 Ti 0.59608 0.59608 0.17429 1.00000
  V1 V 0.04027 0.04027 0.50958 1.00000
  W1 W 0.82016 0.82016 0.83490 1.00000
  W2 W 0.70759 0.70759 0.50683 1.00000
  W3 W 0.15132 0.15132 0.83510 1.00000
  W4 W 0.37392 0.37392 0.50638 1.00000
  W5 W 0.48576 0.48576 0.83433 1.00000
获取直接链接