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Mg(In3Cl4)2

Alexandria ALEX

Alex-ID: agm005999328 · Space group: R-3 (#148)

Basic Information

Formula
Mg(In3Cl4)2
Alex-ID
agm005999328
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
480.22
ų
Cell a
8.1549
Å
Cell b
8.1549
Å
Cell c
8.1549
Å
α angle
72.55
°
β angle
72.55
°
γ angle
72.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(In3Cl4)2
Mg
1.00 · 6.7%
In
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.3171
eV/atom
Corrected total energy
-47.9997
eV
Raw total energy
-47.9997
eV

Electronic Structure

Indirect band gap
2.6497
eV
Direct band gap
2.6497
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

InCl MgCl2

Computed at

2023-08-31 07:45:55.804426

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: agm005999328).

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 agm005999328
data_agm005999328
_cell_length_a     8.15489
_cell_length_b     8.15489
_cell_length_c     8.15489
_cell_angle_alpha  72.54657
_cell_angle_beta   72.54656
_cell_angle_gamma  72.54656
_cell_volume       480.21563
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.04958 0.47406 0.71100 1.00000
  In2 In 0.28900 0.95042 0.52594 1.00000
  In3 In 0.52594 0.28900 0.95042 1.00000
  In4 In 0.47406 0.71100 0.04958 1.00000
  In5 In 0.71100 0.04958 0.47406 1.00000
  In6 In 0.95042 0.52594 0.28900 1.00000
  Cl1 Cl 0.13089 0.69577 0.93489 1.00000
  Cl2 Cl 0.06511 0.86911 0.30423 1.00000
  Cl3 Cl 0.30423 0.06511 0.86911 1.00000
  Cl4 Cl 0.69293 0.69293 0.69293 1.00000
  Cl5 Cl 0.30707 0.30707 0.30707 1.00000
  Cl6 Cl 0.69577 0.93489 0.13089 1.00000
  Cl7 Cl 0.93489 0.13089 0.69577 1.00000
  Cl8 Cl 0.86911 0.30423 0.06511 1.00000
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