导航

HEAS Data Platform · 材料科学计算数据库

TiV14W

Alexandria ALEX

Alex-ID: agm005807587 · 空间群: Cmmm (#65)

基础信息

化学式
TiV14W
Alex-ID
agm005807587
元素数
3
位点数
16
空间群
Cmmm (#65)
晶系
orthorhombic
体积
222.01
ų
晶胞参数 a
5.2500
Å
晶胞参数 b
5.2500
Å
晶胞参数 c
8.5319
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.25
°

组成

元素组成(原子分数)
组成信息
化学式
TiV14W
Ti
1.00 · 6.3%
V
14.00 · 87.5%
W
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0178
eV/atom
形成能
0.0045
eV/atom
校正后总能量
-148.4369
eV
原始总能量
-148.4369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
29.1699
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC14_15_spg38

分解产物

V5W Ti V

计算时间

2023-07-19 05:07:39.887005

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: agm005807587).

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 agm005807587
data_agm005807587
_cell_length_a     5.25004
_cell_length_b     5.25004
_cell_length_c     8.53188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.25366
_cell_volume       222.01025
_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 0.12499 0.87501 0.50000 1.00000
  V1 V 0.12499 0.87501 0.00000 1.00000
  V2 V 0.62498 0.37502 0.00000 1.00000
  V3 V 0.12492 0.37501 0.50000 1.00000
  V4 V 0.12497 0.37501 0.00000 1.00000
  V5 V 0.62499 0.87508 0.50000 1.00000
  V6 V 0.62499 0.87503 0.00000 1.00000
  V7 V 0.37876 0.12871 0.75891 1.00000
  V8 V 0.37876 0.12871 0.24109 1.00000
  V9 V 0.87129 0.62124 0.75891 1.00000
  V10 V 0.87129 0.62124 0.24109 1.00000
  V11 V 0.37189 0.62811 0.75359 1.00000
  V12 V 0.37189 0.62811 0.24641 1.00000
  V13 V 0.87816 0.12184 0.75357 1.00000
  V14 V 0.87816 0.12184 0.24643 1.00000
  W1 W 0.62497 0.37503 0.50000 1.00000
获取直接链接