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Sc2TiIn3

Alexandria ALEX

Alex-ID: agm005706122 · Space group: Cmmm (#65)

Basic Information

Formula
Sc2TiIn3
Alex-ID
agm005706122
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.67
ų
Cell a
4.4368
Å
Cell b
6.9884
Å
Cell c
8.7296
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiIn3
Sc
4.00 · 33.3%
Ti
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.3046
eV/atom
Corrected total energy
-61.3887
eV
Raw total energy
-61.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.2049
Total magnetisation
3.8077
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

ScIn2 Ti2In ScIn

Computed at

2023-08-29 21:39:03.630561

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: agm005706122).

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 agm005706122
data_agm005706122
_cell_length_a     4.43682
_cell_length_b     6.98843
_cell_length_c     8.72963
_cell_angle_alpha  89.99784
_cell_angle_beta   89.99320
_cell_angle_gamma  71.49178
_cell_volume       256.67473
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.33414 0.33172 0.50000 1.00000
  Sc4 Sc 0.66586 0.66828 0.50000 1.00000
  Ti1 Ti 0.32673 0.34655 1.00000 1.00000
  Ti2 Ti 0.67327 0.65345 0.00000 1.00000
  In1 In 0.83235 0.33561 0.75583 1.00000
  In2 In 0.49985 1.00000 0.24272 1.00000
  In3 In 0.16765 0.66439 0.24417 1.00000
  In4 In 0.83204 0.33561 0.24417 1.00000
  In5 In 0.16796 0.66439 0.75583 1.00000
  In6 In 0.50015 0.00000 0.75728 1.00000
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