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ThH6Rh2S

Alexandria ALEX

Alex-ID: agm007779643 · 空间群: C2/c (#15)

基础信息

化学式
ThH6Rh2S
Alex-ID
agm007779643
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
215.53
ų
晶胞参数 a
6.4575
Å
晶胞参数 b
6.4575
Å
晶胞参数 c
7.4409
Å
α 角
81.61
°
β 角
81.61
°
γ 角
131.92
°

组成

元素组成(原子分数)
组成信息
化学式
ThH6Rh2S
Th
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%
S
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0997
eV/atom
形成能
-0.5096
eV/atom
校正后总能量
-101.5736
eV
原始总能量
-100.2467
eV

电子结构

间接带隙
0.1486
eV
直接带隙
0.1486
eV
费米能级态密度
1.6076
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1147_spg15

分解产物

Th(H3Rh)2 Th(H4Rh)2 H8Rh3 ThS2

计算时间

2024-03-10 18:57:47.568082

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: agm007779643).

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 agm007779643
data_agm007779643
_cell_length_a     6.45749
_cell_length_b     6.45749
_cell_length_c     7.44085
_cell_angle_alpha  81.60653
_cell_angle_beta   81.60653
_cell_angle_gamma  131.92355
_cell_volume       215.52617
_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
  Th1 Th 0.36248 0.63752 0.25000 1.00000
  Th2 Th 0.63752 0.36248 0.75000 1.00000
  H1 H 0.68823 0.52772 0.09603 1.00000
  H2 H 0.47228 0.31177 0.40397 1.00000
  H3 H 0.31177 0.47228 0.90397 1.00000
  H4 H 0.52772 0.68823 0.59603 1.00000
  H5 H 0.81841 0.34381 0.36555 1.00000
  H6 H 0.65619 0.18159 0.13445 1.00000
  H7 H 0.18159 0.65619 0.63445 1.00000
  H8 H 0.34381 0.81841 0.86555 1.00000
  H9 H 0.10648 0.79502 0.41110 1.00000
  H10 H 0.20498 0.89352 0.08890 1.00000
  H11 H 0.89352 0.20498 0.58890 1.00000
  H12 H 0.79502 0.10648 0.91110 1.00000
  Rh1 Rh 0.60792 0.83944 0.81127 1.00000
  Rh2 Rh 0.16056 0.39208 0.68873 1.00000
  Rh3 Rh 0.39208 0.16056 0.18873 1.00000
  Rh4 Rh 0.83944 0.60792 0.31127 1.00000
  S1 S 0.93998 0.06002 0.25000 1.00000
  S2 S 0.06002 0.93998 0.75000 1.00000
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