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Mg5Tl2

Alexandria ALEX

Alex-ID: agm003288564 · Space group: C2/c (#15)

Basic Information

Formula
Mg5Tl2
Alex-ID
agm003288564
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.40
ų
Cell a
5.5001
Å
Cell b
8.3201
Å
Cell c
7.8132
Å
α angle
94.66
°
β angle
110.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl2
Mg
10.00 · 71.4%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-25.7863
eV
Raw total energy
-25.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
4.3073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_159_spg15

Decomposition

Mg3Tl Mg2Tl

Computed at

2022-01-15 20:09:30.088179

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: agm003288564).

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 agm003288564
data_agm003288564
_cell_length_a     5.50014
_cell_length_b     8.32007
_cell_length_c     7.81317
_cell_angle_alpha  94.66026
_cell_angle_beta   110.60838
_cell_angle_gamma  90.00000
_cell_volume       333.39988
_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 0.32072 0.46356 0.28898 1.00000
  Mg2 Mg 0.03174 0.03644 0.71102 1.00000
  Mg3 Mg 0.11993 0.68376 0.57144 1.00000
  Mg4 Mg 0.54849 0.81624 0.42856 1.00000
  Mg5 Mg 0.88007 0.31624 0.42856 1.00000
  Mg6 Mg 0.45151 0.18376 0.57144 1.00000
  Mg7 Mg 0.96826 0.96356 0.28898 1.00000
  Mg8 Mg 0.67928 0.53644 0.71102 1.00000
  Mg9 Mg 0.81254 0.25000 1.00000 1.00000
  Mg10 Mg 0.18746 0.75000 0.00000 1.00000
  Tl1 Tl 0.23174 0.39440 0.84229 1.00000
  Tl2 Tl 0.38945 0.10560 0.15771 1.00000
  Tl3 Tl 0.76826 0.60560 0.15771 1.00000
  Tl4 Tl 0.61055 0.89440 0.84229 1.00000
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