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Cs2UHgS5

Alexandria ALEX

Alex-ID: agm005159835 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Cs2UHgS5
Alex-ID
agm005159835
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
616.28
ų
晶胞参数 a
4.0959
Å
晶胞参数 b
10.6206
Å
晶胞参数 c
14.4380
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.12
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2UHgS5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Hg
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0876
eV/atom
形成能
-1.3307
eV/atom
校正后总能量
-91.9516
eV
原始总能量
-85.3170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0375
eV
费米能级态密度
7.2160
总磁矩
-0.0661
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

Cs2US4 HgS

计算时间

2023-01-19 13:53:37.834806

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: agm005159835).

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 agm005159835
data_agm005159835
_cell_length_a     4.09591
_cell_length_b     10.62059
_cell_length_c     14.43799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.11792
_cell_volume       616.28006
_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
  Cs1 Cs 0.87257 0.74515 0.81100 1.00000
  Cs2 Cs 0.11851 0.23701 0.69029 1.00000
  Cs3 Cs 0.12743 0.25485 0.31100 1.00000
  Cs4 Cs 0.88149 0.76299 0.19029 1.00000
  U1 U 0.79090 0.58180 0.51450 1.00000
  U2 U 0.20910 0.41820 0.01450 1.00000
  Hg1 Hg 0.56113 0.12227 0.93852 1.00000
  Hg2 Hg 0.43887 0.87773 0.43852 1.00000
  S1 S 0.32506 0.65012 0.00345 1.00000
  S2 S 0.70213 0.40426 0.89727 1.00000
  S3 S 0.50573 0.01145 0.79482 1.00000
  S4 S 0.28649 0.57298 0.62816 1.00000
  S5 S 0.91376 0.82753 0.54595 1.00000
  S6 S 0.67494 0.34988 0.50345 1.00000
  S7 S 0.29787 0.59574 0.39727 1.00000
  S8 S 0.49427 0.98855 0.29482 1.00000
  S9 S 0.71351 0.42702 0.12816 1.00000
  S10 S 0.08624 0.17247 0.04595 1.00000
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