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Sm3RhSCl

Alexandria ALEX

Alex-ID: agm005035482 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Sm3RhSCl
Alex-ID
agm005035482
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
322.85
ų
晶胞参数 a
3.9949
Å
晶胞参数 b
8.0060
Å
晶胞参数 c
10.1176
Å
α 角
93.89
°
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
Sm3RhSCl
Sm
6.00 · 50.0%
Rh
2.00 · 16.7%
S
2.00 · 16.7%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2017
eV/atom
形成能
-1.4835
eV/atom
校正后总能量
-71.6085
eV
原始总能量
-70.2816
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
7.4559
总磁矩
1.1152
μB

其他信息

原型 ID

ABCD3_408_spg11

分解产物

Sm3Rh2 Sm2SCl2 SmS

计算时间

2022-07-07 15:44:57.180942

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: agm005035482).

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 agm005035482
data_agm005035482
_cell_length_a     3.99494
_cell_length_b     8.00604
_cell_length_c     10.11760
_cell_angle_alpha  93.89125
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.85135
_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
  Sm1 Sm 0.75000 0.82068 0.11126 1.00000
  Sm2 Sm 0.25000 0.17932 0.88874 1.00000
  Sm3 Sm 0.25000 0.65471 0.40285 1.00000
  Sm4 Sm 0.75000 0.34529 0.59715 1.00000
  Sm5 Sm 0.75000 0.34254 0.19101 1.00000
  Sm6 Sm 0.25000 0.65746 0.80899 1.00000
  Rh1 Rh 0.25000 0.56364 0.10805 1.00000
  Rh2 Rh 0.75000 0.43636 0.89195 1.00000
  S1 S 0.25000 0.08624 0.15119 1.00000
  S2 S 0.75000 0.91376 0.84881 1.00000
  Cl1 Cl 0.25000 0.10485 0.60836 1.00000
  Cl2 Cl 0.75000 0.89515 0.39164 1.00000
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