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Mg2TiIn3

Alexandria ALEX

Alex-ID: agm034993835 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg2TiIn3
Alex-ID
agm034993835
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.94
ų
Cell a
7.9297
Å
Cell b
7.9297
Å
Cell c
3.3856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiIn3
Mg
2.00 · 33.3%
Ti
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.0386
eV/atom
Corrected total energy
-19.6249
eV
Raw total energy
-19.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5628
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3_83_spg139

Decomposition

Mg4In3 Ti2In5 TiIn

Computed at

2025-04-14 02:55:30

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: agm034993835).

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 agm034993835
data_agm034993835
_cell_length_a     7.92974
_cell_length_b     7.92974
_cell_length_c     3.38558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.72414
_cell_volume       128.93599
_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 0.16720 0.83280 0.50000 1.00000
  Mg2 Mg 0.83280 0.16720 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.66308 0.33692 0.00000 1.00000
  In3 In 0.33692 0.66308 0.00000 1.00000
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