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ScZn2(InAu)2

Alexandria ALEX

Alex-ID: agm025332886 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ScZn2(InAu)2
Alex-ID
agm025332886
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.12
ų
Cell a
8.1692
Å
Cell b
8.1692
Å
Cell c
8.1692
Å
α angle
32.39
°
β angle
32.39
°
γ angle
32.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn2(InAu)2
Sc
1.00 · 14.3%
Zn
2.00 · 28.6%
In
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-23.4896
eV
Raw total energy
-23.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

ScZn6 ScInAu In2Au ScAu2

Computed at

2025-05-22 19:35:21

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: agm025332886).

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 agm025332886
data_agm025332886
_cell_length_a     8.16920
_cell_length_b     8.16920
_cell_length_c     8.16920
_cell_angle_alpha  32.39422
_cell_angle_beta   32.39422
_cell_angle_gamma  32.39422
_cell_volume       139.11504
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.61433 0.61433 0.61433 1.00000
  Zn2 Zn 0.38567 0.38567 0.38567 1.00000
  In1 In 0.13036 0.13036 0.13036 1.00000
  In2 In 0.86964 0.86964 0.86964 1.00000
  Au1 Au 0.73788 0.73788 0.73788 1.00000
  Au2 Au 0.26212 0.26212 0.26212 1.00000
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