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Ta2VH6

Alexandria ALEX

Alex-ID: agm097140085 · 空间群: P1 (#1)

基础信息

化学式
Ta2VH6
Alex-ID
agm097140085
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
66.80
ų
晶胞参数 a
3.2194
Å
晶胞参数 b
3.2081
Å
晶胞参数 c
6.5761
Å
α 角
82.39
°
β 角
96.11
°
γ 角
94.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2VH6
Ta
2.00 · 22.2%
V
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1414
eV/atom
形成能
-0.1011
eV/atom
校正后总能量
-53.1724
eV
原始总能量
-53.1724
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
2.6810
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6_spg121

分解产物

TaVH4 TaH2

计算时间

2025-05-27 20:43:20

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: agm097140085).

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 agm097140085
data_agm097140085
_cell_length_a     3.21935
_cell_length_b     3.20814
_cell_length_c     6.57614
_cell_angle_alpha  82.39239
_cell_angle_beta   96.11165
_cell_angle_gamma  94.47281
_cell_volume       66.79807
_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 0.94377 0.05925 0.95882 1.00000
  Ta2 Ta 0.05312 0.90611 0.53399 1.00000
  V1 V 0.51015 0.47783 0.25741 1.00000
  H1 H 0.46950 0.39590 0.99277 1.00000
  H2 H 0.48324 0.49013 0.52952 1.00000
  H3 H 0.75478 0.99076 0.26521 1.00000
  H4 H 0.39420 0.04916 0.78363 1.00000
  H5 H 0.99537 0.52676 0.13810 1.00000
  H6 H 0.89587 0.60410 0.79054 1.00000
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