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Mn(InBr3)2

Alexandria ALEX

Alex-ID: agm066433686 · Space group: P312 (#149)

Basic Information

Formula
Mn(InBr3)2
Alex-ID
agm066433686
Elements
3
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
309.58
ų
Cell a
7.0211
Å
Cell b
7.0211
Å
Cell c
7.2516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(InBr3)2
Mn
1.00 · 11.1%
In
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.7636
eV/atom
Corrected total energy
-31.6183
eV
Raw total energy
-31.6183
eV

Electronic Structure

Indirect band gap
1.1347
eV
Direct band gap
1.3014
eV
DOS at Fermi level
-0.0024
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C6_3793_spg8

Decomposition

InBr2 MnBr2

Computed at

2025-03-12 01:12:41

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: agm066433686).

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 agm066433686
data_agm066433686
_cell_length_a     7.02105
_cell_length_b     7.02105
_cell_length_c     7.25162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.57808
_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
  Mn1 Mn 0.33333 0.66667 0.50000 1.00000
  In1 In 0.66667 0.33333 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.36824 0.37147 0.28523 1.00000
  Br2 Br 0.36824 0.99678 0.71477 1.00000
  Br3 Br 0.00322 0.37147 0.71477 1.00000
  Br4 Br 0.62853 0.63176 0.71477 1.00000
  Br5 Br 0.00322 0.63176 0.28523 1.00000
  Br6 Br 0.62853 0.99678 0.28523 1.00000
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