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Cs(U3S4)2

Alexandria ALEX

Alex-ID: agm003700892 · 空间群: R-3 (#148)

基础信息

化学式
Cs(U3S4)2
Alex-ID
agm003700892
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
444.93
ų
晶胞参数 a
7.6576
Å
晶胞参数 b
7.6576
Å
晶胞参数 c
7.6576
Å
α 角
94.36
°
β 角
94.36
°
γ 角
94.36
°

组成

元素组成(原子分数)
组成信息
化学式
Cs(U3S4)2
Cs
1.00 · 6.7%
U
6.00 · 40.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.3299
eV/atom
形成能
-1.4311
eV/atom
校正后总能量
-123.0709
eV
原始总能量
-117.7632
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
15.9875
总磁矩
5.1496
μB

其他信息

原型 ID

AB6C8_72_spg148

分解产物

Cs2(US2)3 US U2S3

计算时间

2022-04-13 15:23:10.176562

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: agm003700892).

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 agm003700892
data_agm003700892
_cell_length_a     7.65763
_cell_length_b     7.65763
_cell_length_c     7.65763
_cell_angle_alpha  94.36225
_cell_angle_beta   94.36224
_cell_angle_gamma  94.36224
_cell_volume       444.92509
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.51988 0.41123 0.76168 1.00000
  U2 U 0.41123 0.76168 0.51988 1.00000
  U3 U 0.76168 0.51988 0.41123 1.00000
  U4 U 0.48012 0.58877 0.23832 1.00000
  U5 U 0.58877 0.23832 0.48012 1.00000
  U6 U 0.23832 0.48012 0.58877 1.00000
  S1 S 0.70793 0.70793 0.70793 1.00000
  S2 S 0.29207 0.29207 0.29207 1.00000
  S3 S 0.60852 0.93761 0.29925 1.00000
  S4 S 0.93761 0.29925 0.60852 1.00000
  S5 S 0.29925 0.60852 0.93761 1.00000
  S6 S 0.39148 0.06239 0.70075 1.00000
  S7 S 0.06239 0.70075 0.39148 1.00000
  S8 S 0.70075 0.39148 0.06239 1.00000
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