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Sc3Al2Zn

Alexandria ALEX

Alex-ID: agm018784285 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc3Al2Zn
Alex-ID
agm018784285
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
230.03
ų
Cell a
4.7715
Å
Cell b
4.7715
Å
Cell c
11.6665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Al2Zn
Sc
6.00 · 50.0%
Al
4.00 · 33.3%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-60.7044
eV
Raw total energy
-60.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Sc4Al3Zn Sc2AlZn

Computed at

2025-02-04 06:32:02

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: agm018784285).

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 agm018784285
data_agm018784285
_cell_length_a     4.77155
_cell_length_b     4.77155
_cell_length_c     11.66654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.03363
_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 0.33333 0.66667 0.91611 1.00000
  Sc2 Sc 0.66667 0.33333 0.58632 1.00000
  Sc3 Sc 0.00000 0.00000 0.24778 1.00000
  Sc4 Sc 0.00000 0.00000 0.75222 1.00000
  Sc5 Sc 0.33333 0.66667 0.41368 1.00000
  Sc6 Sc 0.66667 0.33333 0.08389 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.33333 0.66667 0.66694 1.00000
  Al3 Al 0.66667 0.33333 0.33306 1.00000
  Al4 Al 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.16573 1.00000
  Zn2 Zn 0.66667 0.33333 0.83427 1.00000
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