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Rb2Mn(Br2O)2

Alexandria ALEX

Alex-ID: agm002297698 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Mn(Br2O)2
Alex-ID
agm002297698
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
276.28
ų
Cell a
7.2822
Å
Cell b
7.2819
Å
Cell c
7.2819
Å
α angle
91.42
°
β angle
119.19
°
γ angle
119.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn(Br2O)2
O
2.00 · 22.2%
Mn
1.00 · 11.1%
Br
4.00 · 44.4%
Rb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3752
eV/atom
Formation energy
-1.0297
eV/atom
Corrected total energy
-36.9804
eV
Raw total energy
-33.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
3.4847
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

RbMn8O16 RbBr3 RbBr

Computed at

2018-10-03 21:36:09

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: agm002297698).

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 agm002297698
data_agm002297698
_cell_length_a     7.28219
_cell_length_b     7.28188
_cell_length_c     7.28188
_cell_angle_alpha  91.41781
_cell_angle_beta   119.18896
_cell_angle_gamma  119.18896
_cell_volume       276.28392
_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
  O1 O 0.99984 0.83118 0.83118 1.00000
  O2 O 0.00016 0.16883 0.16883 1.00000
  Mn1 Mn 0.00000 1.00000 1.00000 1.00000
  Br1 Br 0.49571 0.24780 0.24780 1.00000
  Br2 Br 0.50429 0.75220 0.75220 1.00000
  Br3 Br 1.00000 0.75217 0.24784 1.00000
  Br4 Br 1.00000 0.24784 0.75217 1.00000
  Rb1 Rb 0.50000 0.74995 0.25005 1.00000
  Rb2 Rb 0.50000 0.25005 0.74995 1.00000
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