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Mg5Tl6In

Alexandria ALEX

Alex-ID: agm006111140 · Space group: Immm (#71)

Basic Information

Formula
Mg5Tl6In
Alex-ID
agm006111140
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
308.11
ų
Cell a
4.9104
Å
Cell b
8.4168
Å
Cell c
8.9080
Å
α angle
118.23
°
β angle
106.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl6In
Mg
5.00 · 41.7%
Tl
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.0073
eV/atom
Corrected total energy
-25.0273
eV
Raw total energy
-25.0273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

Mg4In3 Mg2Tl Tl

Computed at

2023-08-31 14:23:24.188535

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: agm006111140).

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 agm006111140
data_agm006111140
_cell_length_a     4.91043
_cell_length_b     8.41679
_cell_length_c     8.90800
_cell_angle_alpha  118.22618
_cell_angle_beta   106.00289
_cell_angle_gamma  89.99192
_cell_volume       308.10843
_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 0.65851 0.15846 0.31702 1.00000
  Mg2 Mg 0.32740 0.32708 0.65479 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67260 0.67292 0.34521 1.00000
  Mg5 Mg 0.34149 0.84154 0.68298 1.00000
  Tl1 Tl 0.83033 0.57049 0.66066 1.00000
  Tl2 Tl 0.83037 0.09017 0.66073 1.00000
  Tl3 Tl 0.49999 0.73206 0.99999 1.00000
  Tl4 Tl 0.50001 0.26794 0.00001 1.00000
  Tl5 Tl 0.16963 0.90983 0.33927 1.00000
  Tl6 Tl 0.16967 0.42951 0.33934 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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