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K2UTiS5

Alexandria ALEX

Alex-ID: agm005149918 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2UTiS5
Alex-ID
agm005149918
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
508.83
ų
晶胞参数 a
4.1177
Å
晶胞参数 b
9.1908
Å
晶胞参数 c
13.7957
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.94
°

组成

元素组成(原子分数)
组成信息
化学式
K2UTiS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0708
eV/atom
形成能
-1.6943
eV/atom
校正后总能量
-114.5466
eV
原始总能量
-107.9120
eV

电子结构

间接带隙
0.0002
eV
直接带隙
0.0097
eV
费米能级态密度
12.2890
总磁矩
4.0034
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

KU2S5 K3US4 K(TiS2)4 K2US3

计算时间

2023-01-19 13:53:06.051317

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: agm005149918).

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 agm005149918
data_agm005149918
_cell_length_a     4.11768
_cell_length_b     9.19082
_cell_length_c     13.79568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.94470
_cell_volume       508.82786
_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 0.86861 0.73722 0.82956 1.00000
  K2 K 0.11198 0.22396 0.67329 1.00000
  K3 K 0.13139 0.26278 0.32956 1.00000
  K4 K 0.88802 0.77604 0.17329 1.00000
  U1 U 0.79534 0.59069 0.53000 1.00000
  U2 U 0.20466 0.40931 0.03000 1.00000
  Ti1 Ti 0.55888 0.11775 0.93051 1.00000
  Ti2 Ti 0.44112 0.88225 0.43051 1.00000
  S1 S 0.34191 0.68381 0.00572 1.00000
  S2 S 0.68688 0.37376 0.89789 1.00000
  S3 S 0.50515 0.01030 0.78941 1.00000
  S4 S 0.29881 0.59762 0.65237 1.00000
  S5 S 0.95249 0.90498 0.51521 1.00000
  S6 S 0.65809 0.31619 0.50572 1.00000
  S7 S 0.31312 0.62624 0.39789 1.00000
  S8 S 0.49485 0.98970 0.28941 1.00000
  S9 S 0.70119 0.40238 0.15237 1.00000
  S10 S 0.04751 0.09502 0.01521 1.00000
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