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HEAS Data Platform · Materials Science Database

Sc(GaAg)3

Alexandria ALEX

Alex-ID: agm005402344 · Space group: Pm-3n (#223)

Basic Information

Formula
Sc(GaAg)3
Alex-ID
agm005402344
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
347.93
ų
Cell a
7.0334
Å
Cell b
7.0334
Å
Cell c
7.0334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(GaAg)3
Sc
2.00 · 14.3%
Ga
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.7314
eV/atom
Formation energy
0.4428
eV/atom
Corrected total energy
-41.7474
eV
Raw total energy
-41.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5177
Total magnetisation
0.2563
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

ScGa3 Ag

Computed at

2022-10-06 06:59:08

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: agm005402344).

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 agm005402344
data_agm005402344
_cell_length_a     7.03338
_cell_length_b     7.03338
_cell_length_c     7.03338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.93003
_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 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25000 0.50000 1.00000
  Ga2 Ga 0.00000 0.75000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.75000 1.00000
  Ga4 Ga 0.75000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.00000 0.25000 1.00000
  Ga6 Ga 0.25000 0.50000 0.00000 1.00000
  Ag1 Ag 0.25000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.25000 1.00000
  Ag3 Ag 0.50000 0.75000 0.00000 1.00000
  Ag4 Ag 0.75000 0.00000 0.50000 1.00000
  Ag5 Ag 0.00000 0.50000 0.75000 1.00000
  Ag6 Ag 0.50000 0.25000 0.00000 1.00000
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