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Mg2Tl4In5

Alexandria ALEX

Alex-ID: agm005678924 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Tl4In5
Alex-ID
agm005678924
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.32
ų
Cell a
3.2755
Å
Cell b
8.3794
Å
Cell c
16.4016
Å
α angle
43.63
°
β angle
95.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl4In5
Mg
2.00 · 18.2%
Tl
4.00 · 36.4%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-25.9832
eV
Raw total energy
-25.9832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_956_spg12

Decomposition

Tl6In Mg4In3 MgIn6

Computed at

2023-06-22 04:17:54.399782

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: agm005678924).

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 agm005678924
data_agm005678924
_cell_length_a     3.27547
_cell_length_b     8.37936
_cell_length_c     16.40162
_cell_angle_alpha  43.62566
_cell_angle_beta   95.73066
_cell_angle_gamma  90.00000
_cell_volume       307.31881
_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 0.56865 0.48069 0.13730 1.00000
  Mg2 Mg 0.43135 0.51931 0.86270 1.00000
  Tl1 Tl 0.64206 0.60928 0.28413 1.00000
  Tl2 Tl 0.05784 0.17688 0.11568 1.00000
  Tl3 Tl 0.35794 0.39072 0.71587 1.00000
  Tl4 Tl 0.94216 0.82312 0.88432 1.00000
  In1 In 0.18964 0.13905 0.37927 1.00000
  In2 In 0.81036 0.86095 0.62073 1.00000
  In3 In 0.20523 0.73717 0.41046 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.79477 0.26283 0.58954 1.00000
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