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Mg2Tl

Alexandria ALEX

Alex-ID: agm005463774 · Space group: Imma (#74)

Basic Information

Formula
Mg2Tl
Alex-ID
agm005463774
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
160.23
ų
Cell a
10.8676
Å
Cell b
10.8676
Å
Cell c
10.8676
Å
α angle
162.63
°
β angle
155.27
°
γ angle
30.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl
Mg
4.00 · 66.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
0.1008
eV/atom
Corrected total energy
-10.5063
eV
Raw total energy
-10.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.3518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_59_spg74

Decomposition

Mg2Tl

Computed at

2023-03-21 11:36:40.860848

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: agm005463774).

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 agm005463774
data_agm005463774
_cell_length_a     10.86763
_cell_length_b     10.86763
_cell_length_c     10.86763
_cell_angle_alpha  162.62898
_cell_angle_beta   155.26879
_cell_angle_gamma  30.38208
_cell_volume       160.22934
_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 0.29347 0.04347 0.25000 1.00000
  Mg2 Mg 0.70653 0.95653 0.75000 1.00000
  Mg3 Mg 0.43858 0.18858 0.25000 1.00000
  Mg4 Mg 0.56142 0.81142 0.75000 1.00000
  Tl1 Tl 0.85944 0.60944 0.25000 1.00000
  Tl2 Tl 0.14056 0.39056 0.75000 1.00000
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