导航

HEAS Data Platform · 材料科学计算数据库

TaV3W

Alexandria ALEX

Alex-ID: agm005804330 · 空间群: C2/m (#12)

基础信息

化学式
TaV3W
Alex-ID
agm005804330
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
149.72
ų
晶胞参数 a
4.3739
Å
晶胞参数 b
5.3944
Å
晶胞参数 c
6.7702
Å
α 角
97.53
°
β 角
108.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaV3W
Ta
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
0.1121
eV/atom
形成能
-0.0127
eV/atom
校正后总能量
-104.4502
eV
原始总能量
-104.4502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
15.2238
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4879_spg12

分解产物

Ta2V3W TaV4W V2W5

计算时间

2023-07-06 03:28:04.786049

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: agm005804330).

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 agm005804330
data_agm005804330
_cell_length_a     4.37392
_cell_length_b     5.39438
_cell_length_c     6.77025
_cell_angle_alpha  97.53327
_cell_angle_beta   108.84599
_cell_angle_gamma  90.00001
_cell_volume       149.72008
_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
  Ta1 Ta 0.80061 0.85375 0.60122 1.00000
  Ta2 Ta 0.19939 0.14625 0.39878 1.00000
  V1 V 0.00263 0.75200 0.00525 1.00000
  V2 V 0.99737 0.24800 0.99475 1.00000
  V3 V 0.40570 0.05375 0.81140 1.00000
  V4 V 0.59430 0.94625 0.18860 1.00000
  V5 V 0.19656 0.64463 0.39312 1.00000
  V6 V 0.80344 0.35537 0.60688 1.00000
  W1 W 0.59974 0.44868 0.19948 1.00000
  W2 W 0.40026 0.55132 0.80052 1.00000
获取直接链接