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RbMnBr5

Alexandria ALEX

Alex-ID: agm005779143 · Space group: Imm2 (#44)

Basic Information

Formula
RbMnBr5
Alex-ID
agm005779143
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
280.21
ų
Cell a
7.0634
Å
Cell b
7.2563
Å
Cell c
7.2563
Å
α angle
83.36
°
β angle
60.88
°
γ angle
60.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnBr5
Rb
1.00 · 14.3%
Mn
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.8235
eV/atom
Corrected total energy
-24.2662
eV
Raw total energy
-24.2662
eV

Electronic Structure

Indirect band gap
0.0577
eV
Direct band gap
0.2119
eV
DOS at Fermi level
2.3670
Total magnetisation
2.9570
μB

Additional Information

Prototype ID

ABC5_874_spg44

Decomposition

MnBr3 Rb2MnBr6 Br

Computed at

2023-07-14 14:16:14.422363

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: agm005779143).

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 agm005779143
data_agm005779143
_cell_length_a     7.06342
_cell_length_b     7.25628
_cell_length_c     7.25628
_cell_angle_alpha  83.35884
_cell_angle_beta   60.87542
_cell_angle_gamma  60.87541
_cell_volume       280.20862
_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 0.70199 0.00000 0.00000 1.00000
  Mn1 Mn 0.65135 0.50000 0.50000 1.00000
  Br1 Br 0.95649 0.20485 0.20485 1.00000
  Br2 Br 0.98566 0.50000 0.50000 1.00000
  Br3 Br 0.36618 0.79515 0.79515 1.00000
  Br4 Br 0.43451 0.31241 0.68759 1.00000
  Br5 Br 0.43451 0.68759 0.31241 1.00000
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