Navigation

HEAS Data Platform · Materials Science Database

Mg(GaI3)2

Alexandria ALEX

Alex-ID: agm003500522 · Space group: C2/c (#15)

Basic Information

Formula
Mg(GaI3)2
Alex-ID
agm003500522
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,045.37
ų
Cell a
9.7349
Å
Cell b
11.4836
Å
Cell c
11.4836
Å
α angle
89.92
°
β angle
65.75
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(GaI3)2
Mg
2.00 · 11.1%
Ga
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.5625
eV/atom
Corrected total energy
-44.0332
eV
Raw total energy
-44.0332
eV

Electronic Structure

Indirect band gap
0.3019
eV
Direct band gap
0.3019
eV
DOS at Fermi level
0.3346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_676_spg15

Decomposition

GaI2 MgI2

Computed at

2022-02-28 15:27:13.219085

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: agm003500522).

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 agm003500522
data_agm003500522
_cell_length_a     9.73490
_cell_length_b     11.48357
_cell_length_c     11.48357
_cell_angle_alpha  89.91799
_cell_angle_beta   65.74938
_cell_angle_gamma  65.74938
_cell_volume       1045.36888
_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 0.18724 0.81276 1.00000
  Mg2 Mg 0.75000 0.81276 0.18724 1.00000
  Ga1 Ga 0.19796 0.61458 0.76006 1.00000
  Ga2 Ga 0.30204 0.23994 0.38542 1.00000
  Ga3 Ga 0.80204 0.38542 0.23994 1.00000
  Ga4 Ga 0.69796 0.76006 0.61458 1.00000
  I1 I 0.47953 0.65682 0.63398 1.00000
  I2 I 0.02047 0.36602 0.34318 1.00000
  I3 I 0.52047 0.34318 0.36602 1.00000
  I4 I 0.97953 0.63398 0.65682 1.00000
  I5 I 0.80591 0.86642 0.39252 1.00000
  I6 I 0.69409 0.60748 0.13358 1.00000
  I7 I 0.19409 0.13358 0.60748 1.00000
  I8 I 0.30591 0.39252 0.86642 1.00000
  I9 I 0.03233 0.80879 0.98057 1.00000
  I10 I 0.46767 0.01943 0.19121 1.00000
  I11 I 0.96767 0.19121 0.01943 1.00000
  I12 I 0.53233 0.98057 0.80879 1.00000
Get direct link