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PaHgS3

Alexandria ALEX

Alex-ID: agm005877604 · 空间群: C2/m (#12)

基础信息

化学式
PaHgS3
Alex-ID
agm005877604
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
264.24
ų
晶胞参数 a
3.7702
Å
晶胞参数 b
9.9184
Å
晶胞参数 c
7.6625
Å
α 角
72.67
°
β 角
75.72
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
PaHgS3
Pa
2.00 · 20.0%
Hg
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1483
eV/atom
形成能
-1.3323
eV/atom
校正后总能量
-57.8074
eV
原始总能量
-53.8266
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0288
eV
费米能级态密度
6.9191
总磁矩
0.3487
μB

其他信息

原型 ID

ABC3_8788_spg12

分解产物

HgS Pa2S5 Hg

计算时间

2023-07-05 23:53:50.448987

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: agm005877604).

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 agm005877604
data_agm005877604
_cell_length_a     3.77021
_cell_length_b     9.91839
_cell_length_c     7.66251
_cell_angle_alpha  72.67238
_cell_angle_beta   75.71539
_cell_angle_gamma  89.99471
_cell_volume       264.23869
_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 0.74649 0.19790 0.00916 1.00000
  Pa2 Pa 0.25351 0.80210 0.99084 1.00000
  Hg1 Hg 0.00081 0.24749 0.51651 1.00000
  Hg2 Hg 0.99919 0.75251 0.48349 1.00000
  S1 S 0.16935 0.33525 0.16430 1.00000
  S2 S 0.83065 0.66475 0.83570 1.00000
  S3 S 0.15557 0.00097 0.18905 1.00000
  S4 S 0.84443 0.99903 0.81095 1.00000
  S5 S 0.37373 0.32879 0.75270 1.00000
  S6 S 0.62627 0.67121 0.24730 1.00000
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