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Sc2TiIn3

Alexandria ALEX

Alex-ID: agm032208767 · Space group: Cmmm (#65)

Basic Information

Formula
Sc2TiIn3
Alex-ID
agm032208767
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.65
ų
Cell a
6.9829
Å
Cell b
6.9829
Å
Cell c
4.3749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiIn3
Sc
2.00 · 33.3%
Ti
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-30.7108
eV
Raw total energy
-30.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.1970
Total magnetisation
2.0116
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ScIn2 Ti2In ScIn

Computed at

2025-04-13 17:25:55

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: agm032208767).

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 agm032208767
data_agm032208767
_cell_length_a     6.98287
_cell_length_b     6.98287
_cell_length_c     4.37488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.91040
_cell_volume       128.64616
_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
  Sc1 Sc 0.33820 0.66180 0.50000 1.00000
  Sc2 Sc 0.66180 0.33820 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  In1 In 0.83535 0.16465 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.16465 0.83535 0.00000 1.00000
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