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MgInBr2Cl

Alexandria ALEX

Alex-ID: agm005000982 · Space group: I4/mcm (#140)

Basic Information

Formula
MgInBr2Cl
Alex-ID
agm005000982
Elements
4
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
285.69
ų
Cell a
7.5854
Å
Cell b
7.5854
Å
Cell c
7.3091
Å
α angle
121.26
°
β angle
121.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInBr2Cl
Mg
2.00 · 20.0%
In
2.00 · 20.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-1.3069
eV/atom
Corrected total energy
-30.9965
eV
Raw total energy
-30.9965
eV

Electronic Structure

Indirect band gap
2.7768
eV
Direct band gap
3.3358
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

MgBr2 InBr MgCl2

Computed at

2022-08-07 16:30:22.367638

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: agm005000982).

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 agm005000982
data_agm005000982
_cell_length_a     7.58544
_cell_length_b     7.58544
_cell_length_c     7.30910
_cell_angle_alpha  121.25874
_cell_angle_beta   121.25874
_cell_angle_gamma  90.00000
_cell_volume       285.69340
_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 0.00007 0.00007 0.00014 1.00000
  Mg2 Mg 0.50007 0.50007 0.00014 1.00000
  In1 In 0.74988 0.24988 0.49977 1.00000
  In2 In 0.24988 0.74988 0.49977 1.00000
  Br1 Br 0.28654 0.78654 0.00025 1.00000
  Br2 Br 0.78654 0.71370 0.00025 1.00000
  Br3 Br 0.71370 0.21370 0.00025 1.00000
  Br4 Br 0.21370 0.28654 0.00025 1.00000
  Cl1 Cl 0.75002 0.75002 0.50004 1.00000
  Cl2 Cl 0.25002 0.25002 0.50004 1.00000
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