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RbSmMnS3

Alexandria ALEX

Alex-ID: agm002353653 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
RbSmMnS3
Alex-ID
agm002353653
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
334.93
ų
晶胞参数 a
4.1264
Å
晶胞参数 b
7.7261
Å
晶胞参数 c
10.9022
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.50
°

组成

元素组成（原子分数）
组成信息
化学式
RbSmMnS3
S
6.00 · 50.0%
Mn
2.00 · 16.7%
Rb
2.00 · 16.7%
Sm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7586
eV/atom
校正后总能量
-75.5895
eV
原始总能量
-71.6088
eV

电子结构

间接带隙
0.4940
eV
直接带隙
0.8697
eV
费米能级态密度
-0.1054
总磁矩
10.0002
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

RbSmMnS3

计算时间

2019-03-04 22:45:06

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: agm002353653).

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 agm002353653
data_agm002353653
_cell_length_a     4.12642
_cell_length_b     7.72606
_cell_length_c     10.90215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.49892
_cell_volume       334.93209
_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
  S1 S 0.61917 0.23803 0.93264 1.00000
  S2 S 0.38083 0.76197 0.06736 1.00000
  S3 S 0.94412 0.88789 0.75000 1.00000
  S4 S 0.05588 0.11211 0.25000 1.00000
  S5 S 0.38083 0.76197 0.43264 1.00000
  S6 S 0.61917 0.23803 0.56736 1.00000
  Mn1 Mn 0.46386 0.92846 0.25000 1.00000
  Mn2 Mn 0.53614 0.07154 0.75000 1.00000
  Rb1 Rb 0.74194 0.48415 0.25000 1.00000
  Rb2 Rb 0.25806 0.51585 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
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