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Mg12Tl5In2

Alexandria ALEX

Alex-ID: agm005675746 · Space group: C2/m (#12)

Basic Information

Formula
Mg12Tl5In2
Alex-ID
agm005675746
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.35
ų
Cell a
5.7834
Å
Cell b
9.6636
Å
Cell c
9.6636
Å
α angle
64.14
°
β angle
75.85
°
γ angle
75.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Tl5In2
Mg
12.00 · 63.2%
Tl
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.0097
eV/atom
Corrected total energy
-36.6906
eV
Raw total energy
-36.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

Mg4In3 Mg2Tl Tl

Computed at

2023-06-25 23:08:11.810670

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: agm005675746).

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 agm005675746
data_agm005675746
_cell_length_a     5.78344
_cell_length_b     9.66355
_cell_length_c     9.66355
_cell_angle_alpha  64.14330
_cell_angle_beta   75.84960
_cell_angle_gamma  75.84960
_cell_volume       465.34840
_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 0.01707 0.89502 0.89502 1.00000
  Mg2 Mg 0.20452 0.54253 0.06067 1.00000
  Mg3 Mg 0.20452 0.06067 0.54253 1.00000
  Mg4 Mg 0.61358 0.65059 0.14985 1.00000
  Mg5 Mg 0.61358 0.14985 0.65059 1.00000
  Mg6 Mg 0.29154 0.44874 0.44874 1.00000
  Mg7 Mg 0.70846 0.55126 0.55126 1.00000
  Mg8 Mg 0.38642 0.34941 0.85015 1.00000
  Mg9 Mg 0.38642 0.85015 0.34941 1.00000
  Mg10 Mg 0.79548 0.45747 0.93933 1.00000
  Mg11 Mg 0.79548 0.93933 0.45747 1.00000
  Mg12 Mg 0.98293 0.10498 0.10498 1.00000
  Tl1 Tl 0.44663 0.20938 0.20938 1.00000
  Tl2 Tl 0.85300 0.32077 0.32077 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.14700 0.67923 0.67923 1.00000
  Tl5 Tl 0.55337 0.79062 0.79062 1.00000
  In1 In 1.00000 0.24886 0.75114 1.00000
  In2 In 0.00000 0.75114 0.24886 1.00000
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