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Rb3ErS3

Alexandria ALEX

Alex-ID: agm005891237 · 空间群: C2/m (#12)

基础信息

化学式
Rb3ErS3
Alex-ID
agm005891237
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
522.04
ų
晶胞参数 a
8.4434
Å
晶胞参数 b
8.4434
Å
晶胞参数 c
8.1791
Å
α 角
95.58
°
β 角
95.58
°
γ 角
114.48
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3ErS3
Rb
6.00 · 42.9%
Er
2.00 · 14.3%
S
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0365
eV/atom
形成能
-1.7373
eV/atom
校正后总能量
-64.0179
eV
原始总能量
-60.0371
eV

电子结构

间接带隙
2.4764
eV
直接带隙
2.4944
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_326_spg12

分解产物

RbErS2 Rb2S

计算时间

2023-08-06 19:56:19.723333

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: agm005891237).

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 agm005891237
data_agm005891237
_cell_length_a     8.44344
_cell_length_b     8.44344
_cell_length_c     8.17915
_cell_angle_alpha  95.57960
_cell_angle_beta   95.57959
_cell_angle_gamma  114.48240
_cell_volume       522.03977
_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
  Rb1 Rb 0.61993 0.61993 0.36310 1.00000
  Rb2 Rb 0.18428 0.81572 0.50000 1.00000
  Rb3 Rb 0.81572 0.18428 0.50000 1.00000
  Rb4 Rb 0.25121 0.74879 1.00000 1.00000
  Rb5 Rb 0.74879 0.25121 0.00000 1.00000
  Rb6 Rb 0.38007 0.38007 0.63690 1.00000
  Er1 Er 0.82171 0.82171 0.85842 1.00000
  Er2 Er 0.17829 0.17829 0.14158 1.00000
  S1 S 0.90243 0.90243 0.18458 1.00000
  S2 S 0.83620 0.54432 0.72813 1.00000
  S3 S 0.54432 0.83620 0.72813 1.00000
  S4 S 0.16380 0.45568 0.27187 1.00000
  S5 S 0.45568 0.16380 0.27187 1.00000
  S6 S 0.09757 0.09757 0.81542 1.00000
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