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PtRhS3

Alexandria ALEX

Alex-ID: agm003717751 · 空间群: C2/m (#12)

基础信息

化学式
PtRhS3
Alex-ID
agm003717751
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
182.15
ų
晶胞参数 a
3.4670
Å
晶胞参数 b
8.1229
Å
晶胞参数 c
6.7143
Å
α 角
99.37
°
β 角
90.00
°
γ 角
102.32
°

组成

元素组成(原子分数)
组成信息
化学式
PtRhS3
Pt
2.00 · 20.0%
Rh
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1556
eV/atom
形成能
-0.6588
eV/atom
校正后总能量
-58.2320
eV
原始总能量
-54.2512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0469
eV
费米能级态密度
3.2682
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_990_spg12

分解产物

PtS2 Rh2S3 PtS

计算时间

2022-04-18 01:12:28.029043

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: agm003717751).

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 agm003717751
data_agm003717751
_cell_length_a     3.46702
_cell_length_b     8.12287
_cell_length_c     6.71431
_cell_angle_alpha  99.37212
_cell_angle_beta   90.00000
_cell_angle_gamma  102.32232
_cell_volume       182.14879
_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
  Pt1 Pt 0.56621 0.13243 0.33410 1.00000
  Pt2 Pt 0.43379 0.86757 0.66590 1.00000
  Rh1 Rh 0.83842 0.67683 0.14412 1.00000
  Rh2 Rh 0.16158 0.32317 0.85588 1.00000
  S1 S 0.84750 0.69501 0.50124 1.00000
  S2 S 0.31364 0.62728 0.91175 1.00000
  S3 S 0.01441 0.02882 0.83249 1.00000
  S4 S 0.15250 0.30499 0.49876 1.00000
  S5 S 0.98559 0.97118 0.16751 1.00000
  S6 S 0.68636 0.37272 0.08825 1.00000
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