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Mg3Tl8In

Alexandria ALEX

Alex-ID: agm005998102 · Space group: P-31m (#162)

Basic Information

Formula
Mg3Tl8In
Alex-ID
agm005998102
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
337.27
ų
Cell a
6.2239
Å
Cell b
6.2239
Å
Cell c
10.0539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tl8In
Mg
3.00 · 25.0%
Tl
8.00 · 66.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-26.1081
eV
Raw total energy
-26.1081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_276_spg162

Decomposition

Mg4In3 Mg2Tl Tl

Computed at

2023-09-08 09:53:48.866124

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: agm005998102).

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 agm005998102
data_agm005998102
_cell_length_a     6.22386
_cell_length_b     6.22386
_cell_length_c     10.05386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.27367
_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 0.00006 1.00000
  Mg2 Mg 0.66667 0.33333 0.99994 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33097 0.33108 0.76623 1.00000
  Tl2 Tl 0.66892 0.99989 0.76623 1.00000
  Tl3 Tl 0.00011 0.66903 0.76623 1.00000
  Tl4 Tl 0.66903 0.66892 0.23377 1.00000
  Tl5 Tl 0.33108 0.00011 0.23377 1.00000
  Tl6 Tl 0.99989 0.33097 0.23377 1.00000
  Tl7 Tl 0.33333 0.66667 0.49992 1.00000
  Tl8 Tl 0.66667 0.33333 0.50008 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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