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Mg2Tl4In3

Alexandria ALEX

Alex-ID: agm005691628 · Space group: P-62m (#189)

Basic Information

Formula
Mg2Tl4In3
Alex-ID
agm005691628
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
248.00
ų
Cell a
3.3485
Å
Cell b
9.2477
Å
Cell c
9.2477
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl4In3
Mg
2.00 · 22.2%
Tl
4.00 · 44.4%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-20.6210
eV
Raw total energy
-20.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_46_spg189

Decomposition

Tl6In Mg4In3 MgIn6

Computed at

2023-06-27 09:51:56.496624

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: agm005691628).

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 agm005691628
data_agm005691628
_cell_length_a     3.34849
_cell_length_b     9.24772
_cell_length_c     9.24772
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.99855
_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 0.00000 0.33333 0.66667 1.00000
  Mg2 Mg 0.00000 0.66667 0.33333 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.68140 1.00000
  Tl3 Tl 0.00000 0.68140 1.00000 1.00000
  Tl4 Tl 0.00000 0.31860 0.31860 1.00000
  In1 In 0.50000 0.63744 0.63744 1.00000
  In2 In 0.50000 0.36256 0.00000 1.00000
  In3 In 0.50000 0.00000 0.36256 1.00000
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