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Rb(MnSe)2

Alexandria ALEX

Alex-ID: agm002932969 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb(MnSe)2
Alex-ID
agm002932969
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.59
ų
Cell a
3.7455
Å
Cell b
3.7455
Å
Cell c
8.0462
Å
α angle
76.54
°
β angle
76.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MnSe)2
Mn
2.00 · 40.0%
Se
2.00 · 40.0%
Rb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.4841
eV/atom
Corrected total energy
-28.7083
eV
Raw total energy
-28.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
2.6462
Total magnetisation
3.9096
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Rb2Mn3Se4 Mn

Computed at

2017-06-23 07:38:54

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: agm002932969).

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 agm002932969
data_agm002932969
_cell_length_a     3.74553
_cell_length_b     3.74553
_cell_length_c     8.04619
_cell_angle_alpha  76.54084
_cell_angle_beta   76.54084
_cell_angle_gamma  90.00000
_cell_volume       106.58977
_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
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.35213 0.35213 0.29573 1.00000
  Se2 Se 0.64787 0.64787 0.70427 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
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