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RbNaMnBr6

Alexandria ALEX

Alex-ID: agm005095604 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbNaMnBr6
Alex-ID
agm005095604
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
335.43
ų
Cell a
7.2684
Å
Cell b
7.2687
Å
Cell c
7.3358
Å
α angle
90.03
°
β angle
89.98
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaMnBr6
Rb
1.00 · 11.1%
Na
1.00 · 11.1%
Mn
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.0187
eV/atom
Corrected total energy
-30.6614
eV
Raw total energy
-30.6614
eV

Electronic Structure

Indirect band gap
0.9821
eV
Direct band gap
1.0182
eV
DOS at Fermi level
-0.1734
Total magnetisation
3.1146
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

MnBr3 Rb2MnBr6 NaBr Br

Computed at

2022-12-16 21:58:34.554323

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: agm005095604).

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 agm005095604
data_agm005095604
_cell_length_a     7.26845
_cell_length_b     7.26871
_cell_length_c     7.33583
_cell_angle_alpha  90.02788
_cell_angle_beta   89.97588
_cell_angle_gamma  59.93766
_cell_volume       335.43294
_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 0.99993 0.99996 0.00001 1.00000
  Na1 Na 0.66639 0.66644 0.50001 1.00000
  Mn1 Mn 0.33334 0.33337 0.49997 1.00000
  Br1 Br 0.05187 0.34526 0.30354 1.00000
  Br2 Br 0.34517 0.05195 0.69645 1.00000
  Br3 Br 0.60258 0.34586 0.69656 1.00000
  Br4 Br 0.05088 0.60380 0.69583 1.00000
  Br5 Br 0.34588 0.60254 0.30340 1.00000
  Br6 Br 0.60373 0.05088 0.30414 1.00000
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