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TaH3Ru

Alexandria ALEX

Alex-ID: agm007677971 · 空间群: P-1 (#2)

基础信息

化学式
TaH3Ru
Alex-ID
agm007677971
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
84.28
ų
晶胞参数 a
4.7000
Å
晶胞参数 b
4.6029
Å
晶胞参数 c
5.0792
Å
α 角
70.79
°
β 角
64.60
°
γ 角
59.04
°

组成

元素组成(原子分数)
组成信息
化学式
TaH3Ru
Ta
2.00 · 20.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1452
eV/atom
形成能
-0.0255
eV/atom
校正后总能量
-61.9506
eV
原始总能量
-61.9506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0404
eV
费米能级态密度
4.4307
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5534_spg74

分解产物

Ta3Ru5 TaH5 TaHRu3

计算时间

2025-05-27 16:05:17

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: agm007677971).

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 agm007677971
data_agm007677971
_cell_length_a     4.70000
_cell_length_b     4.60287
_cell_length_c     5.07918
_cell_angle_alpha  70.78800
_cell_angle_beta   64.59752
_cell_angle_gamma  59.03692
_cell_volume       84.27552
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  H1 H 0.47365 0.64363 0.83772 1.00000
  H2 H 0.06483 0.61939 0.84090 1.00000
  H3 H 0.41043 0.86737 0.15756 1.00000
  H4 H 0.52635 0.35637 0.16228 1.00000
  H5 H 0.93517 0.38061 0.15910 1.00000
  H6 H 0.58957 0.13263 0.84244 1.00000
  Ru1 Ru 0.77904 0.81755 0.63213 1.00000
  Ru2 Ru 0.22096 0.18245 0.36787 1.00000
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