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Mg5Tl3

Alexandria ALEX

Alex-ID: agm101065713 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mg5Tl3
Alex-ID
agm101065713
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
416.33
ų
Cell a
5.7947
Å
Cell b
5.7947
Å
Cell c
14.3170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl3
Mg
10.00 · 62.5%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
0.0505
eV/atom
Corrected total energy
-29.3356
eV
Raw total energy
-29.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_83_spg194

Decomposition

Mg2Tl Tl

Computed at

2025-04-06 13:42:51

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: agm101065713).

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 agm101065713
data_agm101065713
_cell_length_a     5.79467
_cell_length_b     5.79467
_cell_length_c     14.31696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       416.33067
_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 0.66667 0.33333 0.93531 1.00000
  Mg2 Mg 0.33333 0.66667 0.43531 1.00000
  Mg3 Mg 0.33333 0.66667 0.06469 1.00000
  Mg4 Mg 0.66667 0.33333 0.56469 1.00000
  Mg5 Mg 0.83486 0.16514 0.75000 1.00000
  Mg6 Mg 0.33027 0.16514 0.75000 1.00000
  Mg7 Mg 0.83486 0.66973 0.75000 1.00000
  Mg8 Mg 0.16514 0.83486 0.25000 1.00000
  Mg9 Mg 0.66973 0.83486 0.25000 1.00000
  Mg10 Mg 0.16514 0.33027 0.25000 1.00000
  Tl1 Tl 0.66667 0.33333 0.36230 1.00000
  Tl2 Tl 0.33333 0.66667 0.86230 1.00000
  Tl3 Tl 0.33333 0.66667 0.63770 1.00000
  Tl4 Tl 0.66667 0.33333 0.13770 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.00000 0.00000 0.50000 1.00000
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