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Rb(Er2S3)2

Alexandria ALEX

Alex-ID: agm003661931 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Er2S3)2
Alex-ID
agm003661931
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
271.75
ų
Cell a
7.1467
Å
Cell b
7.1467
Å
Cell c
7.1467
Å
α angle
97.27
°
β angle
115.90
°
γ angle
115.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Er2S3)2
Rb
1.00 · 9.1%
Er
4.00 · 36.4%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3868
eV/atom
Formation energy
-1.9801
eV/atom
Corrected total energy
-65.7653
eV
Raw total energy
-61.7845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.9539
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C6_186_spg121

Decomposition

Rb3Er7S12 Er5S6

Computed at

2022-04-08 13:37:08.873253

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661931).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003661931
data_agm003661931
_cell_length_a     7.14674
_cell_length_b     7.14674
_cell_length_c     7.14674
_cell_angle_alpha  97.26727
_cell_angle_beta   115.89677
_cell_angle_gamma  115.89677
_cell_volume       271.75092
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.20271 0.58348 1.00000
  Er2 Er 0.61923 0.41652 0.41652 1.00000
  Er3 Er 0.00000 0.58348 0.20271 1.00000
  Er4 Er 0.38077 0.79729 0.79729 1.00000
  S1 S 1.00000 0.83252 0.53207 1.00000
  S2 S 1.00000 0.53207 0.83252 1.00000
  S3 S 0.69955 0.16748 0.16748 1.00000
  S4 S 0.50000 0.00000 0.50000 1.00000
  S5 S 0.30045 0.46793 0.46793 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
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