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Sc(AlZn)2

Alexandria ALEX

Alex-ID: agm002954841 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc(AlZn)2
Alex-ID
agm002954841
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
172.16
ų
Cell a
7.5056
Å
Cell b
7.5056
Å
Cell c
3.0560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(AlZn)2
Sc
2.00 · 20.0%
Zn
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.1513
eV/atom
Corrected total energy
-34.2710
eV
Raw total energy
-34.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6352
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sc2Al5Zn Sc2Zn17 ScZn6

Computed at

2017-02-04 18:26:38

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: agm002954841).

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 agm002954841
data_agm002954841
_cell_length_a     7.50558
_cell_length_b     7.50558
_cell_length_c     3.05603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.15743
_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
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.37766 0.87766 0.00000 1.00000
  Zn2 Zn 0.87766 0.62234 0.00000 1.00000
  Zn3 Zn 0.62234 0.12234 0.00000 1.00000
  Zn4 Zn 0.12234 0.37766 0.00000 1.00000
  Al1 Al 0.17655 0.67655 0.50000 1.00000
  Al2 Al 0.67655 0.82345 0.50000 1.00000
  Al3 Al 0.82345 0.32345 0.50000 1.00000
  Al4 Al 0.32345 0.17655 0.50000 1.00000
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