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Ta5H3

Alexandria ALEX

Alex-ID: agm005535339 · 空间群: P1 (#1)

基础信息

化学式
Ta5H3
Alex-ID
agm005535339
元素数
2
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
98.75
ų
晶胞参数 a
3.4553
Å
晶胞参数 b
5.6224
Å
晶胞参数 c
5.6045
Å
α 角
95.02
°
β 角
107.34
°
γ 角
71.82
°

组成

元素组成(原子分数)
组成信息
化学式
Ta5H3
Ta
5.00 · 62.5%
H
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.2088
eV/atom
校正后总能量
-70.6524
eV
原始总能量
-70.6524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0420
eV
费米能级态密度
3.7168
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_379_spg1

分解产物

Ta3H2 Ta2H

计算时间

2023-05-27 23:25:32.268217

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: agm005535339).

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 agm005535339
data_agm005535339
_cell_length_a     3.45532
_cell_length_b     5.62243
_cell_length_c     5.60449
_cell_angle_alpha  95.02133
_cell_angle_beta   107.33573
_cell_angle_gamma  71.82404
_cell_volume       98.74643
_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 0.09352 0.18795 0.43659 1.00000
  Ta2 Ta 0.29746 0.59257 0.24967 1.00000
  Ta3 Ta 0.68252 0.39031 0.82731 1.00000
  Ta4 Ta 0.88420 0.78083 0.62710 1.00000
  Ta5 Ta 0.51370 0.98448 0.04830 1.00000
  H1 H 0.33544 0.69007 0.93662 1.00000
  H2 H 0.05108 0.08000 0.74269 1.00000
  H3 H 0.14208 0.29379 0.13173 1.00000
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