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PaMn4HgS8

Alexandria ALEX

Alex-ID: agm004920105 · 空间群: R3m (#160)

基础信息

化学式
PaMn4HgS8
Alex-ID
agm004920105
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
303.94
ų
晶胞参数 a
7.4975
Å
晶胞参数 b
7.4975
Å
晶胞参数 c
7.5972
Å
α 角
60.43
°
β 角
60.43
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaMn4HgS8
Pa
1.00 · 7.1%
Mn
4.00 · 28.6%
Hg
1.00 · 7.1%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0604
eV/atom
形成能
-1.0817
eV/atom
校正后总能量
-94.7014
eV
原始总能量
-89.3937
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
5.5847
总磁矩
18.9397
μB

其他信息

原型 ID

ABC4D8_5_spg160

分解产物

MnS Pa2S5 Mn2S3 Hg

计算时间

2022-07-02 16:29:32.849132

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: agm004920105).

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 agm004920105
data_agm004920105
_cell_length_a     7.49748
_cell_length_b     7.49748
_cell_length_c     7.59721
_cell_angle_alpha  60.43330
_cell_angle_beta   60.43330
_cell_angle_gamma  60.00000
_cell_volume       303.93633
_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
  Pa1 Pa 0.00080 0.00080 0.99760 1.00000
  Mn1 Mn 0.63279 0.63279 0.10164 1.00000
  Mn2 Mn 0.99746 0.50242 0.50266 1.00000
  Mn3 Mn 0.50242 0.99746 0.50266 1.00000
  Mn4 Mn 0.99746 0.99746 0.50266 1.00000
  Hg1 Hg 0.36047 0.36047 0.91858 1.00000
  S1 S 0.24954 0.77810 0.72283 1.00000
  S2 S 0.77810 0.24954 0.72283 1.00000
  S3 S 0.24954 0.24954 0.72283 1.00000
  S4 S 0.22883 0.22883 0.31352 1.00000
  S5 S 0.75080 0.23797 0.26042 1.00000
  S6 S 0.23797 0.75080 0.26042 1.00000
  S7 S 0.75080 0.75080 0.26042 1.00000
  S8 S 0.76302 0.76302 0.71093 1.00000
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