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Sc3Ti3Ga8

Alexandria ALEX

Alex-ID: agm005695591 · Space group: Immm (#71)

Basic Information

Formula
Sc3Ti3Ga8
Alex-ID
agm005695591
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.16
ų
Cell a
4.1080
Å
Cell b
9.3870
Å
Cell c
8.2867
Å
α angle
124.50
°
β angle
104.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ti3Ga8
Sc
3.00 · 21.4%
Ti
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.4363
eV/atom
Corrected total energy
-73.0215
eV
Raw total energy
-73.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.7886
Total magnetisation
1.6629
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Sc3Ga5 TiGa

Computed at

2023-06-29 11:09:22.005457

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: agm005695591).

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 agm005695591
data_agm005695591
_cell_length_a     4.10802
_cell_length_b     9.38696
_cell_length_c     8.28671
_cell_angle_alpha  124.49862
_cell_angle_beta   104.35141
_cell_angle_gamma  90.00000
_cell_volume       251.16119
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.20409 0.20409 0.40818 1.00000
  Sc3 Sc 0.79591 0.79591 0.59182 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.81836 1.00000 1.00000
  Ti3 Ti 1.00000 0.18164 0.00000 1.00000
  Ga1 Ga 0.36090 0.07226 0.72179 1.00000
  Ga2 Ga 0.63910 0.92774 0.27821 1.00000
  Ga3 Ga 0.36090 0.64954 0.72179 1.00000
  Ga4 Ga 0.63910 0.35046 0.27821 1.00000
  Ga5 Ga 0.15583 0.78800 0.31165 1.00000
  Ga6 Ga 0.84417 0.21200 0.68835 1.00000
  Ga7 Ga 0.15583 0.52365 0.31165 1.00000
  Ga8 Ga 0.84417 0.47635 0.68835 1.00000
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