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Rb3Sc2MnSe6

Alexandria ALEX

Alex-ID: agm004636070 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Sc2MnSe6
Alex-ID
agm004636070
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.86
ų
Cell a
6.8893
Å
Cell b
6.8893
Å
Cell c
8.2700
Å
α angle
98.92
°
β angle
98.92
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sc2MnSe6
Rb
3.00 · 25.0%
Sc
2.00 · 16.7%
Mn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.2664
eV/atom
Corrected total energy
-60.8763
eV
Raw total energy
-60.8763
eV

Electronic Structure

Indirect band gap
0.3488
eV
Direct band gap
0.4048
eV
DOS at Fermi level
0.5641
Total magnetisation
3.9996
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Rb7(MnSe2)5 RbScSe2 Rb(MnSe2)4

Computed at

2022-06-29 01:09:01.920321

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: agm004636070).

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 agm004636070
data_agm004636070
_cell_length_a     6.88927
_cell_length_b     6.88927
_cell_length_c     8.27002
_cell_angle_alpha  98.91829
_cell_angle_beta   98.91829
_cell_angle_gamma  117.89677
_cell_volume       330.86105
_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 0.17142 0.82858 0.50000 1.00000
  Rb2 Rb 0.82858 0.17142 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.33779 0.66221 0.00000 1.00000
  Sc2 Sc 0.66221 0.33779 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94421 0.62670 0.82376 1.00000
  Se2 Se 0.72372 0.72372 0.19582 1.00000
  Se3 Se 0.05579 0.37330 0.17624 1.00000
  Se4 Se 0.62670 0.94421 0.82376 1.00000
  Se5 Se 0.27628 0.27628 0.80418 1.00000
  Se6 Se 0.37330 0.05579 0.17624 1.00000
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