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Mg5(Tl3In)2

Alexandria ALEX

Alex-ID: agm005658029 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mg5(Tl3In)2
Alex-ID
agm005658029
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
690.34
ų
Cell a
3.6327
Å
Cell b
9.9253
Å
Cell c
19.1463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(Tl3In)2
Mg
10.00 · 38.5%
Tl
12.00 · 46.2%
In
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
0.0084
eV/atom
Corrected total energy
-55.2008
eV
Raw total energy
-55.2008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
6.0129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Mg4In3 Mg2Tl Tl

Computed at

2023-06-20 05:08:38.896627

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: agm005658029).

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 agm005658029
data_agm005658029
_cell_length_a     3.63270
_cell_length_b     9.92534
_cell_length_c     19.14635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       690.33589
_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 0.50000 0.33378 0.48646 1.00000
  Mg2 Mg 0.50000 0.66622 0.51354 1.00000
  Mg3 Mg 0.50000 0.83378 0.01354 1.00000
  Mg4 Mg 0.50000 0.16622 0.98646 1.00000
  Mg5 Mg 0.50000 0.58323 0.24793 1.00000
  Mg6 Mg 0.50000 0.41677 0.75207 1.00000
  Mg7 Mg 0.50000 0.08323 0.25207 1.00000
  Mg8 Mg 0.50000 0.91677 0.74793 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.14358 0.39218 1.00000
  Tl2 Tl 0.00000 0.85642 0.60782 1.00000
  Tl3 Tl 0.00000 0.64358 0.10782 1.00000
  Tl4 Tl 0.00000 0.35642 0.89218 1.00000
  Tl5 Tl 0.50000 0.32400 0.12652 1.00000
  Tl6 Tl 0.50000 0.67600 0.87348 1.00000
  Tl7 Tl 0.50000 0.82400 0.37348 1.00000
  Tl8 Tl 0.50000 0.17600 0.62652 1.00000
  Tl9 Tl 0.00000 0.52748 0.39377 1.00000
  Tl10 Tl 0.00000 0.47252 0.60623 1.00000
  Tl11 Tl 0.00000 0.02748 0.10623 1.00000
  Tl12 Tl 0.00000 0.97252 0.89377 1.00000
  In1 In 0.00000 0.33459 0.26344 1.00000
  In2 In 0.00000 0.66541 0.73656 1.00000
  In3 In 0.00000 0.83459 0.23656 1.00000
  In4 In 0.00000 0.16541 0.76344 1.00000
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