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MgTlInCl6

Alexandria ALEX

Alex-ID: agm067547331 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
MgTlInCl6
Alex-ID
agm067547331
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
272.35
ų
Cell a
6.6277
Å
Cell b
6.6277
Å
Cell c
7.1592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlInCl6
Mg
1.00 · 11.1%
Tl
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7523
eV/atom
Corrected total energy
-29.9930
eV
Raw total energy
-29.9930
eV

Electronic Structure

Indirect band gap
3.3538
eV
Direct band gap
3.4399
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_166_spg1

Decomposition

MgTlInCl6

Computed at

2024-11-10 09:33:51.426680

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: agm067547331).

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 agm067547331
data_agm067547331
_cell_length_a     6.62771
_cell_length_b     6.62771
_cell_length_c     7.15924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.34822
_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 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.50000 1.00000
  Cl1 Cl 0.37099 0.37400 0.29728 1.00000
  Cl2 Cl 0.37099 0.99700 0.70272 1.00000
  Cl3 Cl 0.00300 0.37400 0.70272 1.00000
  Cl4 Cl 0.62600 0.62901 0.70272 1.00000
  Cl5 Cl 0.00300 0.62901 0.29728 1.00000
  Cl6 Cl 0.62600 0.99700 0.29728 1.00000
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