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ScZnGaAu

Alexandria ALEX

Alex-ID: agm005188770 · Space group: F-43m (#216)

Basic Information

Formula
ScZnGaAu
Alex-ID
agm005188770
Elements
4
Sites
4
Space group
F-43m (#216)
Crystal system
cubic
Volume
69.92
ų
Cell a
4.6643
Å
Cell b
4.6144
Å
Cell c
4.6677
Å
α angle
120.67
°
β angle
90.00
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnGaAu
Sc
1.00 · 25.0%
Zn
1.00 · 25.0%
Ga
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.4608
eV/atom
Corrected total energy
-15.7598
eV
Raw total energy
-15.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1_spg216

Decomposition

ScZn6 ScZnGa2 Zn3Au ScGaAu

Computed at

2022-07-10 18:05:17.558892

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: agm005188770).

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 agm005188770
data_agm005188770
_cell_length_a     4.66427
_cell_length_b     4.61443
_cell_length_c     4.66769
_cell_angle_alpha  120.67217
_cell_angle_beta   90.00000
_cell_angle_gamma  120.35794
_cell_volume       69.91669
_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 0.09901 0.19802 0.18902 1.00000
  Zn1 Zn 0.34883 0.69765 0.93985 1.00000
  Ga1 Ga 0.59898 0.19796 0.68872 1.00000
  Au1 Au 0.84910 0.69819 0.43800 1.00000
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