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Sc4ZnGaAg2

Alexandria ALEX

Alex-ID: agm004798529 · Space group: R-3m (#166)

Basic Information

Formula
Sc4ZnGaAg2
Alex-ID
agm004798529
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.43
ų
Cell a
4.8088
Å
Cell b
4.8088
Å
Cell c
8.3369
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4ZnGaAg2
Sc
4.00 · 50.0%
Zn
1.00 · 12.5%
Ga
1.00 · 12.5%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-38.4234
eV
Raw total energy
-38.4234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7010
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Sc2ZnAg Sc3Ga2 ScAg2

Computed at

2022-07-19 23:45:38.326720

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: agm004798529).

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 agm004798529
data_agm004798529
_cell_length_a     4.80877
_cell_length_b     4.80877
_cell_length_c     8.33689
_cell_angle_alpha  73.23762
_cell_angle_beta   73.23762
_cell_angle_gamma  60.00000
_cell_volume       157.42638
_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 0.37489 0.37489 0.87532 1.00000
  Sc2 Sc 0.87509 0.87509 0.37474 1.00000
  Sc3 Sc 0.12491 0.12491 0.62526 1.00000
  Sc4 Sc 0.62511 0.62511 0.12468 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75174 0.75174 0.74477 1.00000
  Ag2 Ag 0.24826 0.24826 0.25523 1.00000
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