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TbH7(RhAu)2

Alexandria ALEX

Alex-ID: agm006706674 · 空间群: P1 (#1)

基础信息

化学式
TbH7(RhAu)2
Alex-ID
agm006706674
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
129.76
ų
晶胞参数 a
3.4699
Å
晶胞参数 b
4.8603
Å
晶胞参数 c
7.9762
Å
α 角
103.51
°
β 角
96.79
°
γ 角
90.75
°

组成

元素组成(原子分数)
组成信息
化学式
TbH7(RhAu)2
Tb
1.00 · 8.3%
H
7.00 · 58.3%
Rh
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1307
eV/atom
形成能
-0.2305
eV/atom
校正后总能量
-51.3337
eV
原始总能量
-51.3337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1468
eV
费米能级态密度
1.8768
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_363_spg1

分解产物

TbH6Rh TbH5Rh2 H8Rh3 Au

计算时间

2024-02-24 20:32:25

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: agm006706674).

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 agm006706674
data_agm006706674
_cell_length_a     3.46986
_cell_length_b     4.86034
_cell_length_c     7.97624
_cell_angle_alpha  103.51116
_cell_angle_beta   96.79234
_cell_angle_gamma  90.74858
_cell_volume       129.76041
_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
  Tb1 Tb 0.00216 0.93410 0.96964 1.00000
  H1 H 0.43529 0.01540 0.78105 1.00000
  H2 H 0.64138 0.86150 0.41591 1.00000
  H3 H 0.03633 0.62772 0.17970 1.00000
  H4 H 0.55716 0.97297 0.15501 1.00000
  H5 H 0.37751 0.35427 0.61003 1.00000
  H6 H 0.96347 0.40279 0.84337 1.00000
  H7 H 0.51113 0.32812 0.04219 1.00000
  Rh1 Rh 0.45846 0.38478 0.83187 1.00000
  Rh2 Rh 0.54024 0.65250 0.20183 1.00000
  Au1 Au 0.46382 0.73847 0.59511 1.00000
  Au2 Au 0.51303 0.22709 0.37427 1.00000
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