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MgTl2InCl5

Alexandria ALEX

Alex-ID: agm005178613 · Space group: Immm (#71)

Basic Information

Formula
MgTl2InCl5
Alex-ID
agm005178613
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.58
ų
Cell a
4.9018
Å
Cell b
7.3286
Å
Cell c
8.8237
Å
α angle
114.54
°
β angle
106.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl2InCl5
Mg
1.00 · 11.1%
Tl
2.00 · 22.2%
In
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.5501
eV/atom
Corrected total energy
-29.3171
eV
Raw total energy
-29.3171
eV

Electronic Structure

Indirect band gap
3.3092
eV
Direct band gap
3.4715
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

MgTlCl3 TlCl InCl

Computed at

2023-01-16 04:53:16.375691

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: agm005178613).

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 agm005178613
data_agm005178613
_cell_length_a     4.90175
_cell_length_b     7.32859
_cell_length_c     8.82367
_cell_angle_alpha  114.53694
_cell_angle_beta   106.12665
_cell_angle_gamma  90.00000
_cell_volume       274.57725
_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 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.20650 0.20650 0.41300 1.00000
  Tl2 Tl 0.79350 0.79350 0.58700 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.61779 0.87381 0.23559 1.00000
  Cl2 Cl 0.38221 0.12619 0.76441 1.00000
  Cl3 Cl 0.38221 0.63822 0.76441 1.00000
  Cl4 Cl 0.61779 0.36178 0.23559 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
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