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ScTi3Ga2

Alexandria ALEX

Alex-ID: agm071753684 · Space group: P6/mmm (#191)

Basic Information

Formula
ScTi3Ga2
Alex-ID
agm071753684
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
111.77
ų
Cell a
5.3318
Å
Cell b
5.3318
Å
Cell c
4.5398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi3Ga2
Sc
1.00 · 16.7%
Ti
3.00 · 50.0%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-36.9516
eV
Raw total energy
-36.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9830
Total magnetisation
0.5353
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ti3Ga Ti2Ga Sc4TiGa3

Computed at

2024-09-13 13:11:29.008215

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: agm071753684).

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 agm071753684
data_agm071753684
_cell_length_a     5.33178
_cell_length_b     5.33178
_cell_length_c     4.53985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       111.76776
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.00000 1.00000
  Ga2 Ga 0.33333 0.66667 0.00000 1.00000
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