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Rb2Mn2Se3

Alexandria ALEX

Alex-ID: agm071342879 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb2Mn2Se3
Alex-ID
agm071342879
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,103.63
ų
Cell a
10.3341
Å
Cell b
10.3341
Å
Cell c
10.3341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn2Se3
Rb
8.00 · 28.6%
Mn
8.00 · 28.6%
Se
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
-0.5953
eV/atom
Corrected total energy
-139.6538
eV
Raw total energy
-139.6538
eV

Electronic Structure

Indirect band gap
0.3882
eV
Direct band gap
0.5379
eV
DOS at Fermi level
1.6452
Total magnetisation
40.0042
μB

Additional Information

Prototype ID

A2B2C3_2_spg96

Decomposition

Rb2Mn3Se4 Rb2MnSe2

Computed at

2024-09-10 06:43:28.416815

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: agm071342879).

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 agm071342879
data_agm071342879
_cell_length_a     10.33414
_cell_length_b     10.33414
_cell_length_c     10.33414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1103.63011
_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 0.00458 0.00458 0.00458 1.00000
  Rb2 Rb 0.49542 0.99542 0.50458 1.00000
  Rb3 Rb 0.99542 0.50458 0.49542 1.00000
  Rb4 Rb 0.50458 0.49542 0.99542 1.00000
  Rb5 Rb 0.25458 0.75458 0.74542 1.00000
  Rb6 Rb 0.24542 0.24542 0.24542 1.00000
  Rb7 Rb 0.75458 0.74542 0.25458 1.00000
  Rb8 Rb 0.74542 0.25458 0.75458 1.00000
  Mn1 Mn 0.49573 0.49573 0.49573 1.00000
  Mn2 Mn 0.00427 0.50427 0.99573 1.00000
  Mn3 Mn 0.50427 0.99573 0.00427 1.00000
  Mn4 Mn 0.99573 0.00427 0.50427 1.00000
  Mn5 Mn 0.74573 0.24573 0.25427 1.00000
  Mn6 Mn 0.75427 0.75427 0.75427 1.00000
  Mn7 Mn 0.24573 0.25427 0.74573 1.00000
  Mn8 Mn 0.25427 0.74573 0.24573 1.00000
  Se1 Se 0.12500 0.30792 0.94208 1.00000
  Se2 Se 0.37500 0.69208 0.44208 1.00000
  Se3 Se 0.87500 0.80792 0.55792 1.00000
  Se4 Se 0.62500 0.19208 0.05792 1.00000
  Se5 Se 0.94208 0.12500 0.30792 1.00000
  Se6 Se 0.44208 0.37500 0.69208 1.00000
  Se7 Se 0.55792 0.87500 0.80792 1.00000
  Se8 Se 0.05792 0.62500 0.19208 1.00000
  Se9 Se 0.30792 0.94208 0.12500 1.00000
  Se10 Se 0.69208 0.44208 0.37500 1.00000
  Se11 Se 0.80792 0.55792 0.87500 1.00000
  Se12 Se 0.19208 0.05792 0.62500 1.00000
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