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U5PaS6

Alexandria ALEX

Alex-ID: agm034388214 · 空间群: C2/m (#12)

基础信息

化学式
U5PaS6
Alex-ID
agm034388214
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
245.75
ų
晶胞参数 a
8.6345
Å
晶胞参数 b
8.6345
Å
晶胞参数 c
7.8379
Å
α 角
77.37
°
β 角
77.37
°
γ 角
25.57
°

组成

元素组成(原子分数)
组成信息
化学式
U5PaS6
U
5.00 · 41.7%
Pa
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-1.7449
eV/atom
校正后总能量
-111.6437
eV
原始总能量
-107.6629
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
24.7080
总磁矩
11.3491
μB

其他信息

原型 ID

AB5C6_295_spg44

分解产物

U5PaS6

计算时间

2024-10-26 06:04:55.462136

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: agm034388214).

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 agm034388214
data_agm034388214
_cell_length_a     8.63454
_cell_length_b     8.63454
_cell_length_c     7.83789
_cell_angle_alpha  77.36586
_cell_angle_beta   77.36586
_cell_angle_gamma  25.56501
_cell_volume       245.74610
_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
  U1 U 0.16660 0.16660 0.66741 1.00000
  U2 U 0.83340 0.83340 0.33259 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  U4 U 0.16649 0.16649 0.16725 1.00000
  U5 U 0.83351 0.83351 0.83275 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66779 0.66779 0.91672 1.00000
  S2 S 0.33334 0.33334 0.58264 1.00000
  S3 S 0.33221 0.33221 0.08328 1.00000
  S4 S 0.99995 0.99995 0.25284 1.00000
  S5 S 0.00005 0.00005 0.74716 1.00000
  S6 S 0.66666 0.66666 0.41736 1.00000
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