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TaV(H3Ru)2

Alexandria ALEX

Alex-ID: agm007724693 · 空间群: C2/c (#15)

基础信息

化学式
TaV(H3Ru)2
Alex-ID
agm007724693
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
153.24
ų
晶胞参数 a
4.9229
Å
晶胞参数 b
5.6436
Å
晶胞参数 c
5.6429
Å
α 角
91.54
°
β 角
98.40
°
γ 角
98.41
°

组成

元素组成(原子分数)
组成信息
化学式
TaV(H3Ru)2
Ta
2.00 · 10.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0615
eV/atom
形成能
-0.1341
eV/atom
校正后总能量
-120.6041
eV
原始总能量
-120.6041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
7.1794
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_418_spg15

分解产物

Ta2VH8 TaHRu3 VH2 H2

计算时间

2025-05-27 05:22:50

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: agm007724693).

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 agm007724693
data_agm007724693
_cell_length_a     4.92286
_cell_length_b     5.64356
_cell_length_c     5.64290
_cell_angle_alpha  91.54469
_cell_angle_beta   98.39741
_cell_angle_gamma  98.40547
_cell_volume       153.23975
_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 0.74995 0.18829 0.81172 1.00000
  Ta2 Ta 0.25005 0.81171 0.18828 1.00000
  V1 V 0.75007 0.58641 0.41353 1.00000
  V2 V 0.24993 0.41359 0.58647 1.00000
  H1 H 0.90751 0.58522 0.11921 1.00000
  H2 H 0.59273 0.88033 0.41457 1.00000
  H3 H 0.09249 0.41478 0.88079 1.00000
  H4 H 0.40727 0.11967 0.58543 1.00000
  H5 H 0.80262 0.84394 0.68308 1.00000
  H6 H 0.69725 0.31680 0.15635 1.00000
  H7 H 0.19738 0.15606 0.31692 1.00000
  H8 H 0.30274 0.68320 0.84365 1.00000
  H9 H 0.62099 0.47985 0.68652 1.00000
  H10 H 0.87884 0.31335 0.52005 1.00000
  H11 H 0.37901 0.52015 0.31348 1.00000
  H12 H 0.12116 0.68665 0.47995 1.00000
  Ru1 Ru 0.17157 0.92838 0.70787 1.00000
  Ru2 Ru 0.32835 0.29221 0.07168 1.00000
  Ru3 Ru 0.82843 0.07162 0.29213 1.00000
  Ru4 Ru 0.67165 0.70779 0.92832 1.00000
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