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Mn3Pd3S8

Alexandria ALEX

Alex-ID: agm009707116 · 空间群: R-3m (#166)

基础信息

化学式
Mn3Pd3S8
Alex-ID
agm009707116
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
243.78
ų
晶胞参数 a
7.1228
Å
晶胞参数 b
7.1228
Å
晶胞参数 c
7.1228
Å
α 角
58.00
°
β 角
58.00
°
γ 角
58.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3Pd3S8
Mn
3.00 · 21.4%
Pd
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-0.8416
eV/atom
校正后总能量
-87.8892
eV
原始总能量
-82.5815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0155
eV
费米能级态密度
6.1917
总磁矩
7.6835
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

Mn2PdS4 MnS2 PdS

计算时间

2024-04-06 15:06:26

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: agm009707116).

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 agm009707116
data_agm009707116
_cell_length_a     7.12278
_cell_length_b     7.12278
_cell_length_c     7.12278
_cell_angle_alpha  57.99578
_cell_angle_beta   57.99578
_cell_angle_gamma  57.99578
_cell_volume       243.77676
_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 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.62726 0.62726 0.62726 1.00000
  Pd2 Pd 0.37274 0.37274 0.37274 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.23865 0.23865 0.23865 1.00000
  S2 S 0.78532 0.24393 0.24393 1.00000
  S3 S 0.24393 0.24393 0.78532 1.00000
  S4 S 0.24393 0.78532 0.24393 1.00000
  S5 S 0.76135 0.76135 0.76135 1.00000
  S6 S 0.21468 0.75607 0.75607 1.00000
  S7 S 0.75607 0.75607 0.21468 1.00000
  S8 S 0.75607 0.21468 0.75607 1.00000
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