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KSrUS4

Alexandria ALEX

Alex-ID: agm005058892 · 空间群: I4mm (#107)

基础信息

化学式
KSrUS4
Alex-ID
agm005058892
元素数
4
位点数
7
空间群
I4mm (#107)
晶系
tetragonal
体积
207.01
ų
晶胞参数 a
5.2035
Å
晶胞参数 b
5.2035
Å
晶胞参数 c
8.4845
Å
α 角
107.86
°
β 角
107.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KSrUS4
K
1.00 · 14.3%
Sr
1.00 · 14.3%
U
1.00 · 14.3%
S
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0835
eV/atom
形成能
-1.8851
eV/atom
校正后总能量
-43.7855
eV
原始总能量
-41.1317
eV

电子结构

间接带隙
0.0325
eV
直接带隙
0.0876
eV
费米能级态密度
4.1492
总磁矩
1.0015
μB

其他信息

原型 ID

ABCD4_88_spg107

分解产物

K2US4 KUS3 K3Sr2US6 Sr5(US4)3

计算时间

2022-07-16 14:33:57.785579

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: agm005058892).

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 agm005058892
data_agm005058892
_cell_length_a     5.20353
_cell_length_b     5.20353
_cell_length_c     8.48454
_cell_angle_alpha  107.85734
_cell_angle_beta   107.85734
_cell_angle_gamma  90.00000
_cell_volume       207.00724
_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
  K1 K 0.64141 0.64141 0.28283 1.00000
  Sr1 Sr 0.36361 0.36361 0.72722 1.00000
  U1 U 0.00336 0.00336 0.00671 1.00000
  S1 S 0.99226 0.49226 0.98453 1.00000
  S2 S 0.49226 0.99226 0.98453 1.00000
  S3 S 0.83788 0.83788 0.67575 1.00000
  S4 S 0.16922 0.16922 0.33843 1.00000
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