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MnH7S2

Alexandria ALEX

Alex-ID: agm006199697 · 空间群: P1 (#1)

基础信息

化学式
MnH7S2
Alex-ID
agm006199697
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
126.83
ų
晶胞参数 a
3.5096
Å
晶胞参数 b
7.8078
Å
晶胞参数 c
6.3633
Å
α 角
76.28
°
β 角
109.56
°
γ 角
129.43
°

组成

元素组成(原子分数)
组成信息
化学式
MnH7S2
H
7.00 · 70.0%
S
2.00 · 20.0%
Mn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1230
eV/atom
形成能
-0.2125
eV/atom
校正后总能量
-42.2277
eV
原始总能量
-40.9007
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1508
eV
费米能级态密度
1.6086
总磁矩
3.9998
μB

其他信息

原型 ID

AB2C7_1217_spg1

分解产物

H3S MnH2 MnS

计算时间

2023-12-03 23:03:14

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: agm006199697).

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 agm006199697
data_agm006199697
_cell_length_a     3.50961
_cell_length_b     7.80778
_cell_length_c     6.36327
_cell_angle_alpha  76.28494
_cell_angle_beta   109.56387
_cell_angle_gamma  129.43071
_cell_volume       126.83411
_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
  H1 H 0.61109 0.61199 0.10402 1.00000
  H2 H 0.48040 0.03907 0.66528 1.00000
  H3 H 0.49778 0.96477 0.76481 1.00000
  H4 H 0.61776 0.53922 0.20854 1.00000
  H5 H 0.66539 0.62175 0.65305 1.00000
  H6 H 0.71708 0.12386 0.32913 1.00000
  H7 H 0.52820 0.28358 0.92716 1.00000
  S1 S 0.16996 0.52624 0.63575 1.00000
  S2 S 0.89265 0.05207 0.23873 1.00000
  Mn1 Mn 0.05208 0.29485 0.94170 1.00000
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