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TiV3W

Alexandria ALEX

Alex-ID: agm005773591 · 空间群: P2_1/m (#11)

基础信息

化学式
TiV3W
Alex-ID
agm005773591
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
152.99
ų
晶胞参数 a
5.6733
Å
晶胞参数 b
5.6079
Å
晶胞参数 c
4.8086
Å
α 角
90.00
°
β 角
90.12
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiV3W
Ti
2.00 · 20.0%
V
6.00 · 60.0%
W
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3542
eV/atom
形成能
0.3138
eV/atom
校正后总能量
-93.2700
eV
原始总能量
-93.2700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.6075
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8992_spg11

分解产物

V5W V3W2 Ti

计算时间

2023-07-06 03:10:53.935524

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: agm005773591).

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 agm005773591
data_agm005773591
_cell_length_a     5.67329
_cell_length_b     5.60786
_cell_length_c     4.80863
_cell_angle_alpha  89.99933
_cell_angle_beta   90.11774
_cell_angle_gamma  90.00037
_cell_volume       152.98633
_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 0.24634 0.25001 0.75754 1.00000
  Ti2 Ti 0.75366 0.74999 0.24246 1.00000
  V1 V 0.24678 0.93897 0.16665 1.00000
  V2 V 0.75322 0.43897 0.83334 1.00000
  V3 V 0.04011 0.75000 0.66818 1.00000
  V4 V 0.95989 0.25000 0.33182 1.00000
  V5 V 0.75322 0.06103 0.83335 1.00000
  V6 V 0.24678 0.56103 0.16666 1.00000
  W1 W 0.54948 0.24999 0.33577 1.00000
  W2 W 0.45052 0.75001 0.66423 1.00000
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