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Mg2Tl

Alexandria ALEX

Alex-ID: agm005452399 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg2Tl
Alex-ID
agm005452399
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
153.71
ų
Cell a
5.8491
Å
Cell b
5.8491
Å
Cell c
5.8491
Å
α angle
107.95
°
β angle
107.95
°
γ angle
112.56
°

Composition

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

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-10.6515
eV
Raw total energy
-10.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

Mg2Tl

Computed at

2023-03-21 11:16:29.960825

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: agm005452399).

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 agm005452399
data_agm005452399
_cell_length_a     5.84910
_cell_length_b     5.84910
_cell_length_c     5.84910
_cell_angle_alpha  107.94712
_cell_angle_beta   107.94712
_cell_angle_gamma  112.56442
_cell_volume       153.70528
_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 0.16257 0.33743 0.50000 1.00000
  Mg2 Mg 0.83743 0.66257 0.50000 1.00000
  Mg3 Mg 0.66257 0.16257 0.82514 1.00000
  Mg4 Mg 0.33743 0.83743 0.17486 1.00000
  Tl1 Tl 0.75000 0.75000 0.00000 1.00000
  Tl2 Tl 0.25000 0.25000 0.00000 1.00000
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