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CePd3S7

Alexandria ALEX

Alex-ID: agm012808570 · 空间群: P1 (#1)

基础信息

化学式
CePd3S7
Alex-ID
agm012808570
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
235.09
ų
晶胞参数 a
5.5918
Å
晶胞参数 b
5.7213
Å
晶胞参数 c
7.6565
Å
α 角
82.41
°
β 角
101.87
°
γ 角
99.67
°

组成

元素组成(原子分数)
组成信息
化学式
CePd3S7
Ce
1.00 · 9.1%
Pd
3.00 · 27.3%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1550
eV/atom
形成能
-0.9685
eV/atom
校正后总能量
-61.0575
eV
原始总能量
-56.4133
eV

电子结构

间接带隙
0.1798
eV
直接带隙
0.2067
eV
费米能级态密度
2.5151
总磁矩
0.0841
μB

其他信息

原型 ID

AB3C7_24_spg1

分解产物

CeS3 Ce7(Pd3S4)8 PdS2

计算时间

2024-07-14 01:18:23.557887

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: agm012808570).

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 agm012808570
data_agm012808570
_cell_length_a     5.59184
_cell_length_b     5.72126
_cell_length_c     7.65652
_cell_angle_alpha  82.40840
_cell_angle_beta   101.86930
_cell_angle_gamma  99.67406
_cell_volume       235.09317
_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
  Ce1 Ce 0.43585 0.29819 0.35554 1.00000
  Pd1 Pd 0.27908 0.92147 0.91799 1.00000
  Pd2 Pd 0.75125 0.41592 0.94385 1.00000
  Pd3 Pd 0.85580 0.92043 0.37007 1.00000
  S1 S 0.84133 0.56184 0.54920 1.00000
  S2 S 0.53445 0.54711 0.66046 1.00000
  S3 S 0.92122 0.31557 0.23826 1.00000
  S4 S 0.89745 0.81597 0.01350 1.00000
  S5 S 0.17336 0.06569 0.60196 1.00000
  S6 S 0.42634 0.82631 0.23023 1.00000
  S7 S 0.66641 0.03717 0.84460 1.00000
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