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RbMgMnBr5

Alexandria ALEX

Alex-ID: agm005067006 · Space group: C2/c (#15)

Basic Information

Formula
RbMgMnBr5
Alex-ID
agm005067006
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
541.19
ų
Cell a
7.8345
Å
Cell b
7.8345
Å
Cell c
9.9209
Å
α angle
103.09
°
β angle
103.09
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgMnBr5
Rb
2.00 · 12.5%
Mg
2.00 · 12.5%
Mn
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.2721
eV/atom
Corrected total energy
-60.5458
eV
Raw total energy
-60.5458
eV

Electronic Structure

Indirect band gap
2.3745
eV
Direct band gap
2.4687
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Mg3MnBr8 Mg(MnBr3)2 Rb2MnBr4

Computed at

2022-07-12 21:37:21.802290

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: agm005067006).

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 agm005067006
data_agm005067006
_cell_length_a     7.83450
_cell_length_b     7.83450
_cell_length_c     9.92093
_cell_angle_alpha  103.08715
_cell_angle_beta   103.08715
_cell_angle_gamma  106.30496
_cell_volume       541.18572
_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 0.34194 0.65806 0.25000 1.00000
  Rb2 Rb 0.65806 0.34194 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.68829 0.31171 0.25000 1.00000
  Mn2 Mn 0.31171 0.68829 0.75000 1.00000
  Br1 Br 0.06721 0.93279 0.25000 1.00000
  Br2 Br 0.93279 0.06721 0.75000 1.00000
  Br3 Br 0.90810 0.30607 0.10142 1.00000
  Br4 Br 0.09190 0.69393 0.89858 1.00000
  Br5 Br 0.69393 0.09190 0.39858 1.00000
  Br6 Br 0.30607 0.90810 0.60142 1.00000
  Br7 Br 0.76364 0.62359 0.43428 1.00000
  Br8 Br 0.23636 0.37641 0.56572 1.00000
  Br9 Br 0.37641 0.23636 0.06572 1.00000
  Br10 Br 0.62359 0.76364 0.93428 1.00000
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