MnS7

Alexandria ALEX

Alex-ID: agm088997639 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

MnS7

Alex-ID

agm088997639

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

943.17

Å³

晶胞参数 a

10.9597

晶胞参数 b

10.9597

晶胞参数 c

10.1278

α 角

62.30

β 角

117.70

γ 角

109.38

组成

元素组成（原子分数）

组成信息

化学式

MnS7

4.00 · 12.5%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1286

eV/atom

形成能

-0.5758

eV/atom

校正后总能量

-170.6721

原始总能量

-152.0952

电子结构

间接带隙

0.3969

直接带隙

0.4235

费米能级态密度

0.9497

总磁矩

16.0000

μB

其他信息

原型 ID

AB7_365_spg15

分解产物

MnS15 MnS2

计算时间

2025-03-27 15:31:35

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: agm088997639).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm088997639
data_agm088997639
_cell_length_a     10.95967
_cell_length_b     10.95967
_cell_length_c     10.12781
_cell_angle_alpha  62.29971
_cell_angle_beta   117.70029
_cell_angle_gamma  109.38469
_cell_volume       943.16564
_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
  Mn1 Mn 0.28177 0.28177 0.25000 1.00000
  Mn2 Mn 0.71823 0.71823 0.75000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  S1 S 0.27420 0.55007 0.38001 1.00000
  S2 S 0.72580 0.44993 0.61999 1.00000
  S3 S 0.55007 0.27420 0.11999 1.00000
  S4 S 0.44993 0.72580 0.88001 1.00000
  S5 S 0.26115 0.36244 0.56030 1.00000
  S6 S 0.73885 0.63756 0.43970 1.00000
  S7 S 0.36244 0.26115 0.93970 1.00000
  S8 S 0.63756 0.73885 0.06030 1.00000
  S9 S 0.03051 0.78270 0.15039 1.00000
  S10 S 0.96949 0.21730 0.84961 1.00000
  S11 S 0.78270 0.03051 0.34961 1.00000
  S12 S 0.21730 0.96949 0.65039 1.00000
  S13 S 0.94484 0.72938 0.46341 1.00000
  S14 S 0.05516 0.27062 0.53659 1.00000
  S15 S 0.72938 0.94484 0.03659 1.00000
  S16 S 0.27062 0.05516 0.96341 1.00000
  S17 S 0.34081 0.95868 0.88311 1.00000
  S18 S 0.65919 0.04132 0.11689 1.00000
  S19 S 0.95868 0.34081 0.61689 1.00000
  S20 S 0.04132 0.65919 0.38311 1.00000
  S21 S 0.34055 0.08669 0.50891 1.00000
  S22 S 0.65945 0.91331 0.49109 1.00000
  S23 S 0.08669 0.34055 0.99109 1.00000
  S24 S 0.91331 0.65945 0.00891 1.00000
  S25 S 0.51086 0.22944 0.32364 1.00000
  S26 S 0.48914 0.77056 0.67636 1.00000
  S27 S 0.22944 0.51086 0.17636 1.00000
  S28 S 0.77056 0.48914 0.82364 1.00000

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