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MgInGaTe4

Alexandria ALEX

Alex-ID: agm067283602 · Space group: I-4 (#82)

Basic Information

Formula
MgInGaTe4
Alex-ID
agm067283602
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
248.03
ų
Cell a
7.5802
Å
Cell b
7.5802
Å
Cell c
7.5802
Å
α angle
130.21
°
β angle
130.21
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInGaTe4
Mg
1.00 · 14.3%
In
1.00 · 14.3%
Ga
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.4804
eV/atom
Corrected total energy
-23.3229
eV
Raw total energy
-23.3229
eV

Electronic Structure

Indirect band gap
1.3234
eV
Direct band gap
1.3234
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_27_spg82

Decomposition

Mg(GaTe2)2 Mg(InTe2)2

Computed at

2025-04-18 12:49:56

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: agm067283602).

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 agm067283602
data_agm067283602
_cell_length_a     7.58023
_cell_length_b     7.58023
_cell_length_c     7.58023
_cell_angle_alpha  130.21436
_cell_angle_beta   130.21436
_cell_angle_gamma  73.06430
_cell_volume       248.03281
_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 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.63454 0.63320 0.48587 1.00000
  Te2 Te 0.85133 0.36546 0.99866 1.00000
  Te3 Te 0.14733 0.14867 0.51413 1.00000
  Te4 Te 0.36680 0.85267 0.00134 1.00000
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