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Ta(H2Rh)2

Alexandria ALEX

Alex-ID: agm006559196 · 空间群: P1 (#1)

基础信息

化学式
Ta(H2Rh)2
Alex-ID
agm006559196
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
130.06
ų
晶胞参数 a
4.8991
Å
晶胞参数 b
5.7203
Å
晶胞参数 c
5.6029
Å
α 角
120.16
°
β 角
103.85
°
γ 角
90.92
°

组成

元素组成(原子分数)
组成信息
化学式
Ta(H2Rh)2
Ta
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1449
eV/atom
形成能
-0.1305
eV/atom
校正后总能量
-80.8563
eV
原始总能量
-80.8563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1733
eV
费米能级态密度
1.0202
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_5507_spg1

分解产物

TaH5 TaHRh3 H2

计算时间

2024-02-27 19:36:01.523833

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: agm006559196).

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 agm006559196
data_agm006559196
_cell_length_a     4.89908
_cell_length_b     5.72030
_cell_length_c     5.60287
_cell_angle_alpha  120.16295
_cell_angle_beta   103.84629
_cell_angle_gamma  90.92021
_cell_volume       130.06197
_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 0.70824 0.18604 0.58129 1.00000
  Ta2 Ta 0.25504 0.39035 0.10006 1.00000
  H1 H 0.38750 0.01703 0.94377 1.00000
  H2 H 0.73520 0.49264 0.21201 1.00000
  H3 H 0.95206 0.02011 0.79802 1.00000
  H4 H 0.47288 0.49470 0.86516 1.00000
  H5 H 0.19084 0.77283 0.21700 1.00000
  H6 H 0.96346 0.48996 0.89791 1.00000
  H7 H 0.73984 0.92223 0.20527 1.00000
  H8 H 0.11762 0.68019 0.68108 1.00000
  Rh1 Rh 0.72821 0.63741 0.56248 1.00000
  Rh2 Rh 0.26356 0.89779 0.57181 1.00000
  Rh3 Rh 0.22357 0.36184 0.54145 1.00000
  Rh4 Rh 0.76198 0.13687 0.07268 1.00000
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