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Re2H7S

Alexandria ALEX

Alex-ID: agm006199037 · 空间群: P2/m (#10)

基础信息

化学式
Re2H7S
Alex-ID
agm006199037
元素数
3
位点数
10
空间群
P2/m (#10)
晶系
monoclinic
体积
99.01
ų
晶胞参数 a
12.6452
Å
晶胞参数 b
4.1839
Å
晶胞参数 c
3.0336
Å
α 角
89.91
°
β 角
43.74
°
γ 角
108.13
°

组成

元素组成(原子分数)
组成信息
化学式
Re2H7S
Re
2.00 · 20.0%
S
1.00 · 10.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.2563
eV/atom
形成能
0.0991
eV/atom
校正后总能量
-50.7111
eV
原始总能量
-50.0476
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7333
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_796_spg12

分解产物

H3S Re8H H2

计算时间

2023-12-12 06:08:19

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: agm006199037).

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 agm006199037
data_agm006199037
_cell_length_a     12.64515
_cell_length_b     4.18394
_cell_length_c     3.03362
_cell_angle_alpha  89.91199
_cell_angle_beta   43.74282
_cell_angle_gamma  108.12565
_cell_volume       99.01444
_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
  Re1 Re 0.72915 0.73206 0.80822 1.00000
  Re2 Re 0.27085 0.26794 0.19178 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.28912 0.88732 0.13901 1.00000
  H3 H 0.69246 0.45414 0.41794 1.00000
  H4 H 0.30754 0.54586 0.58206 1.00000
  H5 H 0.68442 0.91379 0.44136 1.00000
  H6 H 0.31558 0.08621 0.55864 1.00000
  H7 H 0.71088 0.11268 0.86099 1.00000
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