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K2USnTe5

Alexandria ALEX

Alex-ID: agm005155501 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2USnTe5
Alex-ID
agm005155501
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
695.84
ų
晶胞参数 a
4.5584
Å
晶胞参数 b
10.6602
Å
晶胞参数 c
14.6587
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.35
°

组成

元素组成(原子分数)
组成信息
化学式
K2USnTe5
K
4.00 · 22.2%
U
2.00 · 11.1%
Sn
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0743
eV/atom
形成能
-0.6375
eV/atom
校正后总能量
-77.8833
eV
原始总能量
-77.8833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
10.5177
总磁矩
3.3569
μB

其他信息

原型 ID

ABC2D5_221_spg36

分解产物

K2UTe3 K2Te5 K3U(SnTe3)2 UTe3

计算时间

2023-01-08 12:19:56.216854

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: agm005155501).

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 agm005155501
data_agm005155501
_cell_length_a     4.55837
_cell_length_b     10.66022
_cell_length_c     14.65871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.34531
_cell_volume       695.84301
_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 0.87481 0.74962 0.82575 1.00000
  K2 K 0.12208 0.24416 0.68201 1.00000
  K3 K 0.12519 0.25038 0.32575 1.00000
  K4 K 0.87792 0.75584 0.18201 1.00000
  U1 U 0.79598 0.59196 0.52902 1.00000
  U2 U 0.20402 0.40804 0.02902 1.00000
  Sn1 Sn 0.55472 0.10943 0.92612 1.00000
  Sn2 Sn 0.44528 0.89057 0.42612 1.00000
  Te1 Te 0.34050 0.68099 0.00393 1.00000
  Te2 Te 0.69062 0.38124 0.88374 1.00000
  Te3 Te 0.49715 0.99431 0.75572 1.00000
  Te4 Te 0.29886 0.59771 0.66317 1.00000
  Te5 Te 0.94961 0.89921 0.55452 1.00000
  Te6 Te 0.65950 0.31901 0.50393 1.00000
  Te7 Te 0.30938 0.61876 0.38374 1.00000
  Te8 Te 0.50285 0.00569 0.25572 1.00000
  Te9 Te 0.70114 0.40229 0.16317 1.00000
  Te10 Te 0.05039 0.10079 0.05452 1.00000
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