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Mn10CuNiS16

Alexandria ALEX

Alex-ID: agm010445973 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Mn10CuNiS16
Alex-ID
agm010445973
元素数
4
位点数
28
空间群
R3m (#160)
晶系
trigonal
体积
464.65
ų
晶胞参数 a
11.9488
Å
晶胞参数 b
11.9488
Å
晶胞参数 c
11.9488
Å
α 角
33.57
°
β 角
33.57
°
γ 角
33.57
°

组成

元素组成（原子分数）
组成信息
化学式
Mn10CuNiS16
Mn
10.00 · 35.7%
Cu
1.00 · 3.6%
Ni
1.00 · 3.6%
S
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-0.9270
eV/atom
校正后总能量
-193.6334
eV
原始总能量
-183.0181
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
16.5128
总磁矩
28.8262
μB

其他信息

原型 ID

ABC10D16_4_spg160

分解产物

Mn2S3 Mn2NiS4 Mn2CuS4 MnS

计算时间

2025-03-13 01:43:11

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: agm010445973).

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 agm010445973
data_agm010445973
_cell_length_a     11.94879
_cell_length_b     11.94879
_cell_length_c     11.94879
_cell_angle_alpha  33.57087
_cell_angle_beta   33.57087
_cell_angle_gamma  33.57087
_cell_volume       464.64788
_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 0.25201 0.25201 0.25201 1.00000
  Mn2 Mn 0.75085 0.75085 0.75085 1.00000
  Mn3 Mn 0.99630 0.50773 0.99630 1.00000
  Mn4 Mn 0.49520 0.00638 0.49520 1.00000
  Mn5 Mn 0.49520 0.49520 0.00638 1.00000
  Mn6 Mn 0.99630 0.99630 0.50773 1.00000
  Mn7 Mn 0.00638 0.49520 0.49520 1.00000
  Mn8 Mn 0.50773 0.99630 0.99630 1.00000
  Mn9 Mn 0.56227 0.56227 0.56227 1.00000
  Mn10 Mn 0.06252 0.06252 0.06252 1.00000
  Cu1 Cu 0.43764 0.43764 0.43764 1.00000
  Ni1 Ni 0.93758 0.93758 0.93758 1.00000
  S1 S 0.87233 0.87233 0.87233 1.00000
  S2 S 0.37013 0.37013 0.37013 1.00000
  S3 S 0.13371 0.61005 0.13371 1.00000
  S4 S 0.63936 0.10145 0.63936 1.00000
  S5 S 0.13371 0.13371 0.61005 1.00000
  S6 S 0.63936 0.63936 0.10145 1.00000
  S7 S 0.61005 0.13371 0.13371 1.00000
  S8 S 0.10145 0.63936 0.63936 1.00000
  S9 S 0.63012 0.63012 0.63012 1.00000
  S10 S 0.13050 0.13050 0.13050 1.00000
  S11 S 0.35904 0.90182 0.35904 1.00000
  S12 S 0.85886 0.40171 0.85886 1.00000
  S13 S 0.35904 0.35904 0.90182 1.00000
  S14 S 0.85886 0.85886 0.40171 1.00000
  S15 S 0.90182 0.35904 0.35904 1.00000
  S16 S 0.40171 0.85886 0.85886 1.00000
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