导航

HEAS Data Platform · 材料科学计算数据库

Ti2(VW)5

Alexandria ALEX

Alex-ID: agm005661702 · 空间群: P3m1 (#156)

基础信息

化学式
Ti2(VW)5
Alex-ID
agm005661702
元素数
3
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
180.61
ų
晶胞参数 a
4.3920
Å
晶胞参数 b
4.3910
Å
晶胞参数 c
11.6648
Å
α 角
100.71
°
β 角
79.05
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2(VW)5
Ti
2.00 · 16.7%
V
5.00 · 41.7%
W
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0316
eV/atom
形成能
-0.0442
eV/atom
校正后总能量
-126.6795
eV
原始总能量
-126.6795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
14.8846
总磁矩
-0.0077
μB

其他信息

原型 ID

A2B5C5_83_spg164

分解产物

VW Ti

计算时间

2023-06-19 08:05:10.379759

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: agm005661702).

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 agm005661702
data_agm005661702
_cell_length_a     4.39196
_cell_length_b     4.39100
_cell_length_c     11.66480
_cell_angle_alpha  100.71436
_cell_angle_beta   79.04597
_cell_angle_gamma  60.03598
_cell_volume       180.60867
_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 0.29154 0.66698 0.74996 1.00000
  Ti2 Ti 0.79431 0.16405 0.24741 1.00000
  V1 V 0.53967 0.41835 0.50226 1.00000
  V2 V 0.87023 0.42117 0.83770 1.00000
  V3 V 0.21409 0.41131 0.16101 1.00000
  V4 V 0.12169 0.16998 0.58659 1.00000
  V5 V 0.04260 0.91575 0.99910 1.00000
  W1 W 0.95851 0.66611 0.41673 1.00000
  W2 W 0.62489 0.66661 0.08329 1.00000
  W3 W 0.37289 0.91855 0.33547 1.00000
  W4 W 0.70994 0.91549 0.66523 1.00000
  W5 W 0.45964 0.16566 0.91526 1.00000
获取直接链接