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KCeRhS3

Alexandria ALEX

Alex-ID: agm005035488 · 空间群: P2_1/m (#11)

基础信息

化学式
KCeRhS3
Alex-ID
agm005035488
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
313.61
ų
晶胞参数 a
4.0479
Å
晶胞参数 b
8.7211
Å
晶胞参数 c
9.2270
Å
α 角
105.68
°
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
KCeRhS3
K
2.00 · 16.7%
Ce
2.00 · 16.7%
Rh
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-1.6365
eV/atom
校正后总能量
-73.1774
eV
原始总能量
-69.1966
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
8.7163
总磁矩
0.4272
μB

其他信息

原型 ID

ABCD3_529_spg11

分解产物

K19Ce11S30 K2(CeS2)3 Rh17S15 Rh

计算时间

2022-07-10 02:32:42.529144

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: agm005035488).

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 agm005035488
data_agm005035488
_cell_length_a     4.04787
_cell_length_b     8.72113
_cell_length_c     9.22695
_cell_angle_alpha  105.67561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.61489
_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
  K1 K 0.25000 0.19210 0.23035 1.00000
  K2 K 0.75000 0.80790 0.76965 1.00000
  Ce1 Ce 0.25000 0.67685 0.16179 1.00000
  Ce2 Ce 0.75000 0.32315 0.83821 1.00000
  Rh1 Rh 0.25000 0.08528 0.58670 1.00000
  Rh2 Rh 0.75000 0.91472 0.41330 1.00000
  S1 S 0.75000 0.87847 0.14362 1.00000
  S2 S 0.25000 0.12153 0.85638 1.00000
  S3 S 0.25000 0.80598 0.47022 1.00000
  S4 S 0.75000 0.19402 0.52978 1.00000
  S5 S 0.75000 0.45161 0.15268 1.00000
  S6 S 0.25000 0.54839 0.84732 1.00000
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