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RbMnSe2

Alexandria ALEX

Alex-ID: agm003620107 · Space group: Pna2_1 (#33)

Basic Information

Formula
RbMnSe2
Alex-ID
agm003620107
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
493.63
ų
Cell a
6.2713
Å
Cell b
7.1087
Å
Cell c
11.0727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnSe2
Rb
4.00 · 25.0%
Mn
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.7157
eV/atom
Corrected total energy
-79.9251
eV
Raw total energy
-79.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
6.1372
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2_7756_spg62

Decomposition

Rb(MnSe2)4 Rb7(MnSe2)5

Computed at

2022-04-14 16:13:32.223617

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: agm003620107).

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 agm003620107
data_agm003620107
_cell_length_a     6.27134
_cell_length_b     7.10870
_cell_length_c     11.07269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.63225
_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 0.03566 0.88747 0.36977 1.00000
  Rb2 Rb 0.53566 0.11253 0.63023 1.00000
  Rb3 Rb 0.53566 0.61253 0.86977 1.00000
  Rb4 Rb 0.03566 0.38747 0.13023 1.00000
  Mn1 Mn 0.99813 0.03634 0.87305 1.00000
  Mn2 Mn 0.49813 0.96366 0.12695 1.00000
  Mn3 Mn 0.49813 0.46366 0.37305 1.00000
  Mn4 Mn 0.99813 0.53634 0.62695 1.00000
  Se1 Se 0.07466 0.35639 0.80685 1.00000
  Se2 Se 0.57466 0.64361 0.19315 1.00000
  Se3 Se 0.57466 0.14361 0.30685 1.00000
  Se4 Se 0.07466 0.85639 0.69315 1.00000
  Se5 Se 0.64135 0.10463 0.94506 1.00000
  Se6 Se 0.14135 0.89537 0.05494 1.00000
  Se7 Se 0.14135 0.39537 0.44506 1.00000
  Se8 Se 0.64135 0.60463 0.55494 1.00000
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