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Mn(IBr3)2

Alexandria ALEX

Alex-ID: agm005685023 · Space group: C2/c (#15)

Basic Information

Formula
Mn(IBr3)2
Alex-ID
agm005685023
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
845.44
ų
Cell a
8.5545
Å
Cell b
14.0492
Å
Cell c
14.0492
Å
α angle
88.93
°
β angle
51.85
°
γ angle
51.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(IBr3)2
Mn
2.00 · 11.1%
I
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-48.9420
eV
Raw total energy
-48.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
12.9540
Total magnetisation
7.1128
μB

Additional Information

Prototype ID

AB2C6_2856_spg15

Decomposition

IBr MnBr3 Br

Computed at

2023-07-09 02:39:22.664641

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: agm005685023).

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 agm005685023
data_agm005685023
_cell_length_a     8.55453
_cell_length_b     14.04920
_cell_length_c     14.04920
_cell_angle_alpha  88.93177
_cell_angle_beta   51.84964
_cell_angle_gamma  51.84965
_cell_volume       845.43894
_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 0.25000 0.19219 0.80781 1.00000
  Mn2 Mn 0.75000 0.80781 0.19219 1.00000
  I1 I 0.91919 0.66320 0.84389 1.00000
  I2 I 0.58081 0.15611 0.33680 1.00000
  I3 I 0.08081 0.33680 0.15611 1.00000
  I4 I 0.41919 0.84389 0.66320 1.00000
  Br1 Br 0.17418 0.79032 0.67111 1.00000
  Br2 Br 0.32582 0.32889 0.20968 1.00000
  Br3 Br 0.82582 0.20968 0.32889 1.00000
  Br4 Br 0.67418 0.67111 0.79032 1.00000
  Br5 Br 0.05286 0.74305 0.20795 1.00000
  Br6 Br 0.44714 0.79205 0.25695 1.00000
  Br7 Br 0.94714 0.25695 0.79205 1.00000
  Br8 Br 0.55286 0.20795 0.74305 1.00000
  Br9 Br 0.18066 0.63310 0.92378 1.00000
  Br10 Br 0.31934 0.07622 0.36690 1.00000
  Br11 Br 0.81934 0.36690 0.07622 1.00000
  Br12 Br 0.68066 0.92378 0.63310 1.00000
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