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AcPd2Rh3S8

Alexandria ALEX

Alex-ID: agm004671237 · 空间群: R3m (#160)

基础信息

化学式
AcPd2Rh3S8
Alex-ID
agm004671237
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
286.67
ų
晶胞参数 a
7.3391
Å
晶胞参数 b
7.3391
Å
晶胞参数 c
7.4648
Å
α 角
60.56
°
β 角
60.56
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcPd2Rh3S8
Ac
1.00 · 7.1%
Pd
2.00 · 14.3%
Rh
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1935
eV/atom
形成能
-0.9300
eV/atom
校正后总能量
-82.5877
eV
原始总能量
-77.2800
eV

电子结构

间接带隙
0.1804
eV
直接带隙
0.2094
eV
费米能级态密度
2.0203
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_187_spg160

分解产物

AcS2 Rh2S3 AcPd3S4 Rh3S8

计算时间

2022-06-22 21:08:21.211074

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: agm004671237).

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 agm004671237
data_agm004671237
_cell_length_a     7.33910
_cell_length_b     7.33910
_cell_length_c     7.46479
_cell_angle_alpha  60.55543
_cell_angle_beta   60.55543
_cell_angle_gamma  60.00000
_cell_volume       286.67080
_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
  Ac1 Ac 0.87202 0.87202 0.38395 1.00000
  Pd1 Pd 0.11899 0.11899 0.64302 1.00000
  Pd2 Pd 0.49661 0.49661 0.51016 1.00000
  Rh1 Rh 0.49823 0.00597 0.99757 1.00000
  Rh2 Rh 0.00597 0.49823 0.99757 1.00000
  Rh3 Rh 0.49823 0.49823 0.99757 1.00000
  S1 S 0.26680 0.26680 0.19958 1.00000
  S2 S 0.72430 0.72430 0.82710 1.00000
  S3 S 0.26142 0.26142 0.77145 1.00000
  S4 S 0.70570 0.26142 0.77145 1.00000
  S5 S 0.26142 0.70570 0.77145 1.00000
  S6 S 0.72921 0.32456 0.21702 1.00000
  S7 S 0.32456 0.72921 0.21702 1.00000
  S8 S 0.72921 0.72921 0.21702 1.00000
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