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Rb3Er2MnS6

Alexandria ALEX

Alex-ID: agm004640552 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Er2MnS6
Alex-ID
agm004640552
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.84
ų
Cell a
6.7877
Å
Cell b
6.7877
Å
Cell c
8.0235
Å
α angle
99.07
°
β angle
99.07
°
γ angle
117.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Er2MnS6
Rb
3.00 · 25.0%
Er
2.00 · 16.7%
Mn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.7803
eV/atom
Corrected total energy
-67.3264
eV
Raw total energy
-63.3456
eV

Electronic Structure

Indirect band gap
0.5647
eV
Direct band gap
0.6002
eV
DOS at Fermi level
-0.2041
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Rb7(MnS2)5 RbErS2 Rb(MnS2)4

Computed at

2022-06-30 03:10:36.723692

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: agm004640552).

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 agm004640552
data_agm004640552
_cell_length_a     6.78774
_cell_length_b     6.78774
_cell_length_c     8.02349
_cell_angle_alpha  99.06728
_cell_angle_beta   99.06728
_cell_angle_gamma  117.97238
_cell_volume       310.83586
_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 0.17208 0.82792 0.50000 1.00000
  Rb2 Rb 0.82792 0.17208 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33705 0.66295 0.00000 1.00000
  Er2 Er 0.66295 0.33705 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.94140 0.63706 0.82404 1.00000
  S2 S 0.72882 0.72882 0.20328 1.00000
  S3 S 0.05860 0.36294 0.17596 1.00000
  S4 S 0.63706 0.94140 0.82404 1.00000
  S5 S 0.27118 0.27118 0.79672 1.00000
  S6 S 0.36294 0.05860 0.17596 1.00000
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