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K2UTlS5

Alexandria ALEX

Alex-ID: agm005159397 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2UTlS5
Alex-ID
agm005159397
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
526.39
ų
晶胞参数 a
4.0880
Å
晶胞参数 b
9.4303
Å
晶胞参数 c
13.9866
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.52
°

组成

元素组成(原子分数)
组成信息
化学式
K2UTlS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Tl
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0642
eV/atom
形成能
-1.3581
eV/atom
校正后总能量
-97.4373
eV
原始总能量
-90.8027
eV

电子结构

间接带隙
0.0362
eV
直接带隙
0.0362
eV
费米能级态密度
8.6639
总磁矩
2.0048
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

K2US4 UTl4S5 K3US4 KS3

计算时间

2023-01-19 13:53:31.038915

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: agm005159397).

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 agm005159397
data_agm005159397
_cell_length_a     4.08802
_cell_length_b     9.43032
_cell_length_c     13.98665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.51814
_cell_volume       526.38554
_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 0.86788 0.73576 0.81585 1.00000
  K2 K 0.10233 0.20467 0.67102 1.00000
  K3 K 0.13212 0.26424 0.31585 1.00000
  K4 K 0.89767 0.79533 0.17102 1.00000
  U1 U 0.78410 0.56820 0.52506 1.00000
  U2 U 0.21590 0.43180 0.02506 1.00000
  Tl1 Tl 0.55120 0.10240 0.93428 1.00000
  Tl2 Tl 0.44880 0.89760 0.43428 1.00000
  S1 S 0.34818 0.69636 0.00276 1.00000
  S2 S 0.70080 0.40160 0.90077 1.00000
  S3 S 0.49727 0.99455 0.77848 1.00000
  S4 S 0.28299 0.56599 0.64514 1.00000
  S5 S 0.93454 0.86908 0.55061 1.00000
  S6 S 0.65182 0.30364 0.50276 1.00000
  S7 S 0.29920 0.59840 0.40077 1.00000
  S8 S 0.50273 0.00545 0.27848 1.00000
  S9 S 0.71701 0.43401 0.14514 1.00000
  S10 S 0.06546 0.13092 0.05061 1.00000
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