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Sc3(AlZn2)2

Alexandria ALEX

Alex-ID: agm011963702 · Space group: Cccm (#66)

Basic Information

Formula
Sc3(AlZn2)2
Alex-ID
agm011963702
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
321.46
ų
Cell a
7.6188
Å
Cell b
7.6188
Å
Cell c
6.3991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(AlZn2)2
Sc
6.00 · 33.3%
Al
4.00 · 22.2%
Zn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.4030
eV/atom
Corrected total energy
-70.4518
eV
Raw total energy
-70.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.8872
Total magnetisation
0.0127
μB

Additional Information

Prototype ID

A2B3C4_392_spg15

Decomposition

Sc2AlZn3 ScAlZn

Computed at

2025-01-17 15:44:29

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: agm011963702).

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 agm011963702
data_agm011963702
_cell_length_a     7.61876
_cell_length_b     7.61876
_cell_length_c     6.39914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06694
_cell_volume       321.46060
_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 0.33366 0.66634 0.25000 1.00000
  Sc2 Sc 0.66634 0.33366 0.25000 1.00000
  Sc3 Sc 0.66634 0.33366 0.75000 1.00000
  Sc4 Sc 0.33366 0.66634 0.75000 1.00000
  Sc5 Sc 0.00000 0.00000 0.75000 1.00000
  Sc6 Sc 0.00000 0.00000 0.25000 1.00000
  Al1 Al 0.33022 0.99957 0.50000 1.00000
  Al2 Al 0.99957 0.33022 0.00000 1.00000
  Al3 Al 0.66978 0.00043 0.50000 1.00000
  Al4 Al 0.00043 0.66978 0.00000 1.00000
  Zn1 Zn 0.66641 0.66471 0.50000 1.00000
  Zn2 Zn 0.66471 0.66641 0.00000 1.00000
  Zn3 Zn 0.33359 0.33529 0.50000 1.00000
  Zn4 Zn 0.33529 0.33359 0.00000 1.00000
  Zn5 Zn 0.33553 0.00241 0.00000 1.00000
  Zn6 Zn 0.00241 0.33553 0.50000 1.00000
  Zn7 Zn 0.66447 0.99759 0.00000 1.00000
  Zn8 Zn 0.99759 0.66447 0.50000 1.00000
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