Navigation

HEAS Data Platform · Materials Science Database

Sc2Ti3In2

Alexandria ALEX

Alex-ID: agm012282005 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Ti3In2
Alex-ID
agm012282005
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.66
ų
Cell a
5.5803
Å
Cell b
5.5803
Å
Cell c
7.7932
Å
α angle
94.60
°
β angle
94.60
°
γ angle
36.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ti3In2
Sc
2.00 · 28.6%
Ti
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.1313
eV/atom
Corrected total energy
-42.8064
eV
Raw total energy
-42.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.9621
Total magnetisation
4.1417
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Ti ScIn

Computed at

2024-06-24 11:18:53.438935

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: agm012282005).

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 agm012282005
data_agm012282005
_cell_length_a     5.58035
_cell_length_b     5.58035
_cell_length_c     7.79316
_cell_angle_alpha  94.59816
_cell_angle_beta   94.59816
_cell_angle_gamma  36.15477
_cell_volume       142.66414
_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 0.86452 0.86452 0.08558 1.00000
  Sc2 Sc 0.13548 0.13548 0.91442 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.69918 0.69918 0.61476 1.00000
  Ti3 Ti 0.30082 0.30082 0.38524 1.00000
  In1 In 0.59273 0.59273 0.23504 1.00000
  In2 In 0.40727 0.40727 0.76496 1.00000
Get direct link