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Rb2MnBr4

Alexandria ALEX

Alex-ID: agm096203053 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb2MnBr4
Alex-ID
agm096203053
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
295.09
ų
Cell a
7.9488
Å
Cell b
4.3821
Å
Cell c
11.2521
Å
α angle
90.00
°
β angle
131.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnBr4
Rb
2.00 · 28.6%
Mn
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-1.2848
eV/atom
Corrected total energy
-26.7900
eV
Raw total energy
-26.7900
eV

Electronic Structure

Indirect band gap
1.9247
eV
Direct band gap
2.0692
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_26_spg65

Decomposition

Rb2MnBr4

Computed at

2025-04-10 22:26:21

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: agm096203053).

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 agm096203053
data_agm096203053
_cell_length_a     7.94879
_cell_length_b     4.38209
_cell_length_c     11.25214
_cell_angle_alpha  90.00000
_cell_angle_beta   131.15849
_cell_angle_gamma  90.00000
_cell_volume       295.08698
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.56599 0.50000 0.36774 1.00000
  Br2 Br 0.91944 0.00000 0.74662 1.00000
  Br3 Br 0.08056 0.00000 0.25338 1.00000
  Br4 Br 0.43401 0.50000 0.63226 1.00000
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