Navigation

HEAS Data Platform · Materials Science Database

Mg3Tl3In4

Alexandria ALEX

Alex-ID: agm005688117 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg3Tl3In4
Alex-ID
agm005688117
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
270.88
ų
Cell a
3.3102
Å
Cell b
9.0463
Å
Cell c
9.0463
Å
α angle
90.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tl3In4
Mg
3.00 · 30.0%
Tl
3.00 · 30.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-22.7608
eV
Raw total energy
-22.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Tl6In Mg4In3 MgIn6

Computed at

2023-06-29 08:55:51.624131

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: agm005688117).

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 agm005688117
data_agm005688117
_cell_length_a     3.31016
_cell_length_b     9.04625
_cell_length_c     9.04625
_cell_angle_alpha  90.26543
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.88285
_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 0.83214 0.16786 1.00000
  Mg2 Mg 0.50000 0.35004 0.31667 1.00000
  Mg3 Mg 0.50000 0.68333 0.64996 1.00000
  Tl1 Tl 0.00000 0.48971 0.00552 1.00000
  Tl2 Tl 0.00000 0.99448 0.51029 1.00000
  Tl3 Tl 0.50000 0.16519 0.83481 1.00000
  In1 In 0.00000 0.63765 0.36235 1.00000
  In2 In 0.00000 0.38670 0.61330 1.00000
  In3 In 0.00000 0.84295 0.88217 1.00000
  In4 In 0.00000 0.11783 0.15705 1.00000
Get direct link