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U3PdS6

Alexandria ALEX

Alex-ID: agm005994738 · 空间群: Cmc2_1 (#36)

基础信息

化学式
U3PdS6
Alex-ID
agm005994738
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
432.56
ų
晶胞参数 a
6.3623
Å
晶胞参数 b
8.3254
Å
晶胞参数 c
8.3254
Å
α 角
101.22
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
U3PdS6
U
6.00 · 30.0%
Pd
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0397
eV/atom
形成能
-1.6567
eV/atom
校正后总能量
-160.7773
eV
原始总能量
-152.8157
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
37.0235
总磁矩
12.0173
μB

其他信息

原型 ID

AB3C6_42_spg36

分解产物

US2 U2PdS4

计算时间

2023-09-22 10:51:44

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: agm005994738).

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 agm005994738
data_agm005994738
_cell_length_a     6.36231
_cell_length_b     8.32541
_cell_length_c     8.32541
_cell_angle_alpha  101.21713
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.56303
_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 0.47273 0.92961 0.72413 1.00000
  U2 U 0.97273 0.72413 0.92961 1.00000
  U3 U 0.37304 0.39309 0.60691 1.00000
  U4 U 0.87304 0.60691 0.39309 1.00000
  U5 U 0.97273 0.07039 0.27587 1.00000
  U6 U 0.47273 0.27587 0.07039 1.00000
  Pd1 Pd 0.04857 0.19684 0.80316 1.00000
  Pd2 Pd 0.54857 0.80316 0.19684 1.00000
  S1 S 0.17213 0.69657 0.62954 1.00000
  S2 S 0.67213 0.62954 0.69657 1.00000
  S3 S 0.21584 0.45579 0.91221 1.00000
  S4 S 0.71584 0.91221 0.45579 1.00000
  S5 S 0.18593 0.02416 0.97584 1.00000
  S6 S 0.65642 0.22943 0.77057 1.00000
  S7 S 0.15642 0.77057 0.22943 1.00000
  S8 S 0.68593 0.97584 0.02416 1.00000
  S9 S 0.21584 0.08779 0.54421 1.00000
  S10 S 0.71584 0.54421 0.08779 1.00000
  S11 S 0.17213 0.37046 0.30343 1.00000
  S12 S 0.67213 0.30343 0.37046 1.00000
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