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Sc4Ga2AgIr

Alexandria ALEX

Alex-ID: agm044409739 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4Ga2AgIr
Alex-ID
agm044409739
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.08
ų
Cell a
8.1855
Å
Cell b
8.1855
Å
Cell c
8.1855
Å
α angle
33.66
°
β angle
33.66
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ga2AgIr
Sc
4.00 · 50.0%
Ga
2.00 · 25.0%
Ag
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.6407
eV/atom
Corrected total energy
-48.2224
eV
Raw total energy
-48.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Sc6Ga3AgIr2 Sc3Ga2 ScAg2

Computed at

2025-07-01 10:40:12

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: agm044409739).

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 agm044409739
data_agm044409739
_cell_length_a     8.18553
_cell_length_b     8.18553
_cell_length_c     8.18553
_cell_angle_alpha  33.65725
_cell_angle_beta   33.65725
_cell_angle_gamma  33.65725
_cell_volume       150.08065
_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 0.61899 0.61899 0.61899 1.00000
  Sc2 Sc 0.12905 0.12905 0.12905 1.00000
  Sc3 Sc 0.87095 0.87095 0.87095 1.00000
  Sc4 Sc 0.38101 0.38101 0.38101 1.00000
  Ga1 Ga 0.25516 0.25516 0.25516 1.00000
  Ga2 Ga 0.74484 0.74484 0.74484 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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