Navigation

HEAS Data Platform · Materials Science Database

Sc2Ti3Ga4

Alexandria ALEX

Alex-ID: agm005677764 · Space group: P2_1/c (#14)

Basic Information

Formula
Sc2Ti3Ga4
Alex-ID
agm005677764
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
325.56
ų
Cell a
6.8515
Å
Cell b
7.0951
Å
Cell c
7.0795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ti3Ga4
Sc
4.00 · 22.2%
Ti
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.4944
eV/atom
Corrected total energy
-105.8302
eV
Raw total energy
-105.8302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.3169
Total magnetisation
3.8046
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ti5Ga3 TiGa ScGa

Computed at

2023-06-28 04:28:16.564963

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: agm005677764).

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 agm005677764
data_agm005677764
_cell_length_a     6.85149
_cell_length_b     7.09507
_cell_length_c     7.07947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.91465
_cell_volume       325.56268
_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 0.56491 0.19027 0.33002 1.00000
  Sc2 Sc 0.93509 0.80973 0.83002 1.00000
  Sc3 Sc 0.43509 0.80973 0.66998 1.00000
  Sc4 Sc 0.06491 0.19027 0.16998 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.74570 0.25207 0.82095 1.00000
  Ti4 Ti 0.75430 0.74793 0.32095 1.00000
  Ti5 Ti 0.25430 0.74793 0.17905 1.00000
  Ti6 Ti 0.24570 0.25207 0.67905 1.00000
  Ga1 Ga 0.85741 0.07929 0.53700 1.00000
  Ga2 Ga 0.64259 0.92071 0.03700 1.00000
  Ga3 Ga 0.14259 0.92071 0.46300 1.00000
  Ga4 Ga 0.35741 0.07929 0.96300 1.00000
  Ga5 Ga 0.86607 0.48823 0.12844 1.00000
  Ga6 Ga 0.63393 0.51177 0.62844 1.00000
  Ga7 Ga 0.13393 0.51177 0.87156 1.00000
  Ga8 Ga 0.36607 0.48823 0.37156 1.00000
Get direct link