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Ba(MnBr3)2

Alexandria ALEX

Alex-ID: agm071102174 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ba(MnBr3)2
Alex-ID
agm071102174
Elements
3
Sites
36
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,057.91
ų
Cell a
12.7197
Å
Cell b
12.7197
Å
Cell c
12.7197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(MnBr3)2
Ba
4.00 · 11.1%
Mn
8.00 · 22.2%
Br
24.00 · 66.7%

Energy & Stability

Energy above hull
0.2777
eV/atom
Formation energy
-0.9852
eV/atom
Corrected total energy
-156.6627
eV
Raw total energy
-156.6627
eV

Electronic Structure

Indirect band gap
1.7777
eV
Direct band gap
1.7777
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

AB2C6_5885_spg212

Decomposition

MnBr2 BaBr2

Computed at

2024-08-07 03:29:04.878010

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: agm071102174).

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 agm071102174
data_agm071102174
_cell_length_a     12.71966
_cell_length_b     12.71966
_cell_length_c     12.71966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2057.91176
_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
  Ba1 Ba 0.12500 0.12500 0.12500 1.00000
  Ba2 Ba 0.37500 0.87500 0.62500 1.00000
  Ba3 Ba 0.87500 0.62500 0.37500 1.00000
  Ba4 Ba 0.62500 0.37500 0.87500 1.00000
  Mn1 Mn 0.96965 0.96965 0.96965 1.00000
  Mn2 Mn 0.53035 0.03035 0.46965 1.00000
  Mn3 Mn 0.03035 0.46965 0.53035 1.00000
  Mn4 Mn 0.46965 0.53035 0.03035 1.00000
  Mn5 Mn 0.21965 0.71965 0.78035 1.00000
  Mn6 Mn 0.28035 0.28035 0.28035 1.00000
  Mn7 Mn 0.71965 0.78035 0.21965 1.00000
  Mn8 Mn 0.78035 0.21965 0.71965 1.00000
  Br1 Br 0.62265 0.62316 0.95951 1.00000
  Br2 Br 0.87735 0.37684 0.45951 1.00000
  Br3 Br 0.37735 0.12316 0.54049 1.00000
  Br4 Br 0.12265 0.87684 0.04049 1.00000
  Br5 Br 0.95951 0.62265 0.62316 1.00000
  Br6 Br 0.45951 0.87735 0.37684 1.00000
  Br7 Br 0.54049 0.37735 0.12316 1.00000
  Br8 Br 0.04049 0.12265 0.87684 1.00000
  Br9 Br 0.62316 0.95951 0.62265 1.00000
  Br10 Br 0.37684 0.45951 0.87735 1.00000
  Br11 Br 0.12316 0.54049 0.37735 1.00000
  Br12 Br 0.87684 0.04049 0.12265 1.00000
  Br13 Br 0.87316 0.37265 0.79049 1.00000
  Br14 Br 0.62684 0.62735 0.29049 1.00000
  Br15 Br 0.37316 0.12735 0.20951 1.00000
  Br16 Br 0.12684 0.87265 0.70951 1.00000
  Br17 Br 0.87265 0.70951 0.12684 1.00000
  Br18 Br 0.12735 0.20951 0.37316 1.00000
  Br19 Br 0.62735 0.29049 0.62684 1.00000
  Br20 Br 0.37265 0.79049 0.87316 1.00000
  Br21 Br 0.20951 0.37316 0.12735 1.00000
  Br22 Br 0.70951 0.12684 0.87265 1.00000
  Br23 Br 0.79049 0.87316 0.37265 1.00000
  Br24 Br 0.29049 0.62684 0.62735 1.00000
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