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Ca(HgS3)2

Alexandria ALEX

Alex-ID: agm097196341 · 空间群: P1 (#1)

基础信息

化学式
Ca(HgS3)2
Alex-ID
agm097196341
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
224.89
ų
晶胞参数 a
4.6842
Å
晶胞参数 b
5.9021
Å
晶胞参数 c
8.7956
Å
α 角
75.73
°
β 角
106.97
°
γ 角
90.57
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(HgS3)2
Ca
1.00 · 11.1%
Hg
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
-0.8109
eV/atom
校正后总能量
-34.7863
eV
原始总能量
-30.8056
eV

电子结构

间接带隙
0.5648
eV
直接带隙
0.5648
eV
费米能级态密度
-0.1312
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6344_spg1

分解产物

HgS HgS9 CaS

计算时间

2025-04-07 06:47:17

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: agm097196341).

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 agm097196341
data_agm097196341
_cell_length_a     4.68418
_cell_length_b     5.90207
_cell_length_c     8.79557
_cell_angle_alpha  75.72802
_cell_angle_beta   106.97154
_cell_angle_gamma  90.57290
_cell_volume       224.89335
_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
  Ca1 Ca 0.34831 0.36450 0.11559 1.00000
  Hg1 Hg 0.92452 0.80385 0.25206 1.00000
  Hg2 Hg 0.97359 0.21289 0.58863 1.00000
  S1 S 0.69656 0.43420 0.86324 1.00000
  S2 S 0.53677 0.71018 0.65399 1.00000
  S3 S 0.94335 0.28981 0.29325 1.00000
  S4 S 0.08139 0.69300 0.59073 1.00000
  S5 S 0.34860 0.85969 0.11432 1.00000
  S6 S 0.64691 0.13189 0.77818 1.00000
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