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MgInIBr2

Alexandria ALEX

Alex-ID: agm005014481 · Space group: P2_1/m (#11)

Basic Information

Formula
MgInIBr2
Alex-ID
agm005014481
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
428.91
ų
Cell a
5.6537
Å
Cell b
8.2889
Å
Cell c
9.5534
Å
α angle
106.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInIBr2
Mg
2.00 · 20.0%
In
2.00 · 20.0%
I
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.9885
eV/atom
Corrected total energy
-28.4052
eV
Raw total energy
-28.4052
eV

Electronic Structure

Indirect band gap
3.0337
eV
Direct band gap
3.2979
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1714_spg11

Decomposition

InI MgBr2

Computed at

2022-07-04 14:14:14.438081

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: agm005014481).

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 agm005014481
data_agm005014481
_cell_length_a     5.65374
_cell_length_b     8.28894
_cell_length_c     9.55343
_cell_angle_alpha  106.66384
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.90574
_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
  Mg1 Mg 0.25000 0.92413 0.84302 1.00000
  Mg2 Mg 0.75000 0.07587 0.15698 1.00000
  In1 In 0.75000 0.28632 0.61161 1.00000
  In2 In 0.25000 0.71368 0.38839 1.00000
  I1 I 0.75000 0.41390 0.29696 1.00000
  I2 I 0.25000 0.58610 0.70304 1.00000
  Br1 Br 0.75000 0.95439 0.87887 1.00000
  Br2 Br 0.25000 0.04561 0.12113 1.00000
  Br3 Br 0.25000 0.07989 0.65353 1.00000
  Br4 Br 0.75000 0.92011 0.34647 1.00000
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