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MgInGaCl6

Alexandria ALEX

Alex-ID: agm005099342 · Space group: P312 (#149)

Basic Information

Formula
MgInGaCl6
Alex-ID
agm005099342
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
254.72
ų
Cell a
6.4261
Å
Cell b
6.4261
Å
Cell c
7.1231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInGaCl6
Mg
1.00 · 11.1%
In
1.00 · 11.1%
Ga
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-1.6633
eV/atom
Corrected total energy
-29.8862
eV
Raw total energy
-29.8862
eV

Electronic Structure

Indirect band gap
2.6201
eV
Direct band gap
2.6487
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

InGaCl4 MgCl2

Computed at

2022-12-16 20:05:12.062500

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: agm005099342).

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 agm005099342
data_agm005099342
_cell_length_a     6.42611
_cell_length_b     6.42614
_cell_length_c     7.12310
_cell_angle_alpha  90.00289
_cell_angle_beta   89.99784
_cell_angle_gamma  59.99382
_cell_volume       254.72465
_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 0.66664 0.66668 0.49999 1.00000
  In1 In 0.99998 0.00001 0.99999 1.00000
  Ga1 Ga 0.33330 0.33333 0.49999 1.00000
  Cl1 Cl 0.01378 0.36321 0.30468 1.00000
  Cl2 Cl 0.36318 0.01381 0.69530 1.00000
  Cl3 Cl 0.62296 0.36323 0.69531 1.00000
  Cl4 Cl 0.01375 0.62301 0.69530 1.00000
  Cl5 Cl 0.36320 0.62299 0.30467 1.00000
  Cl6 Cl 0.62298 0.01377 0.30468 1.00000
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