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Sc4Zn2GaAg

Alexandria ALEX

Alex-ID: agm004798528 · Space group: R-3m (#166)

Basic Information

Formula
Sc4Zn2GaAg
Alex-ID
agm004798528
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.57
ų
Cell a
4.7714
Å
Cell b
4.7714
Å
Cell c
8.2615
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Zn2GaAg
Sc
4.00 · 50.0%
Zn
2.00 · 25.0%
Ga
1.00 · 12.5%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.4149
eV/atom
Corrected total energy
-37.0821
eV
Raw total energy
-37.0821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
5.6152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sc2ZnAg Sc4Zn3Ga Sc3Ga2 ScAg2

Computed at

2022-07-19 23:37:50.673499

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: agm004798528).

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 agm004798528
data_agm004798528
_cell_length_a     4.77144
_cell_length_b     4.77144
_cell_length_c     8.26148
_cell_angle_alpha  73.21526
_cell_angle_beta   73.21526
_cell_angle_gamma  60.00000
_cell_volume       153.56509
_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 0.37305 0.37305 0.88084 1.00000
  Sc2 Sc 0.87695 0.87695 0.36916 1.00000
  Sc3 Sc 0.12305 0.12305 0.63084 1.00000
  Sc4 Sc 0.62695 0.62695 0.11916 1.00000
  Zn1 Zn 0.75196 0.75196 0.74412 1.00000
  Zn2 Zn 0.24804 0.24804 0.25588 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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