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Rb3(MnSe2)2

Alexandria ALEX

Alex-ID: agm005642012 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(MnSe2)2
Alex-ID
agm005642012
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
603.04
ų
Cell a
7.2649
Å
Cell b
9.3131
Å
Cell c
9.3131
Å
α angle
73.86
°
β angle
93.94
°
γ angle
93.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(MnSe2)2
Rb
6.00 · 33.3%
Mn
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.8542
eV/atom
Corrected total energy
-85.7832
eV
Raw total energy
-85.7832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.2691
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A2B3C4_634_spg15

Decomposition

Rb2MnSe2 Rb7(MnSe2)5

Computed at

2023-06-27 10:59:41.029807

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: agm005642012).

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 agm005642012
data_agm005642012
_cell_length_a     7.26494
_cell_length_b     9.31308
_cell_length_c     9.31308
_cell_angle_alpha  73.85980
_cell_angle_beta   93.93761
_cell_angle_gamma  93.93760
_cell_volume       603.03954
_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 0.04723 0.25842 0.98875 1.00000
  Rb2 Rb 0.45277 0.01125 0.74158 1.00000
  Rb3 Rb 0.95277 0.74158 0.01125 1.00000
  Rb4 Rb 0.54723 0.98875 0.25842 1.00000
  Rb5 Rb 0.75000 0.40177 0.59823 1.00000
  Rb6 Rb 0.25000 0.59823 0.40177 1.00000
  Mn1 Mn 0.56158 0.41050 0.16738 1.00000
  Mn2 Mn 0.93842 0.83262 0.58950 1.00000
  Mn3 Mn 0.43842 0.58950 0.83262 1.00000
  Mn4 Mn 0.06158 0.16738 0.41050 1.00000
  Se1 Se 0.52376 0.32031 0.93651 1.00000
  Se2 Se 0.97624 0.06349 0.67969 1.00000
  Se3 Se 0.47624 0.67969 0.06349 1.00000
  Se4 Se 0.02376 0.93651 0.32031 1.00000
  Se5 Se 0.88877 0.38738 0.26399 1.00000
  Se6 Se 0.61123 0.73601 0.61262 1.00000
  Se7 Se 0.11123 0.61262 0.73601 1.00000
  Se8 Se 0.38877 0.26399 0.38738 1.00000
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