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Rb2MnSeO4

Alexandria ALEX

Alex-ID: agm004767950 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2MnSeO4
Alex-ID
agm004767950
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
396.16
ų
Cell a
5.7987
Å
Cell b
7.4272
Å
Cell c
10.4034
Å
α angle
83.75
°
β angle
73.82
°
γ angle
67.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnSeO4
Rb
4.00 · 25.0%
Mn
2.00 · 12.5%
Se
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4242
eV/atom
Formation energy
-1.4238
eV/atom
Corrected total energy
-91.6366
eV
Raw total energy
-82.6566
eV

Electronic Structure

Indirect band gap
0.4525
eV
Direct band gap
0.4555
eV
DOS at Fermi level
-0.1440
Total magnetisation
10.0171
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Mn3O4 Rb2SeO3 Rb2Se

Computed at

2023-01-28 02:18:06.942384

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: agm004767950).

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 agm004767950
data_agm004767950
_cell_length_a     5.79867
_cell_length_b     7.42718
_cell_length_c     10.40337
_cell_angle_alpha  83.75429
_cell_angle_beta   73.81786
_cell_angle_gamma  67.02259
_cell_volume       396.15775
_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 0.17823 0.00000 0.64354 1.00000
  Rb2 Rb 0.82177 1.00000 0.35646 1.00000
  Rb3 Rb 0.57177 0.50000 0.85646 1.00000
  Rb4 Rb 0.92823 0.50000 0.14354 1.00000
  Mn1 Mn 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  O1 O 0.31929 0.80897 0.02680 1.00000
  O2 O 0.15506 0.19103 0.97320 1.00000
  O3 O 0.87174 0.80897 0.97320 1.00000
  O4 O 0.65391 0.19103 0.02680 1.00000
  O5 O 0.43071 0.69103 0.47320 1.00000
  O6 O 0.59494 0.30897 0.52680 1.00000
  O7 O 0.87826 0.69103 0.52680 1.00000
  O8 O 0.09609 0.30897 0.47320 1.00000
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