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ScAl3ZnCu

Alexandria ALEX

Alex-ID: agm005044962 · Space group: Cmcm (#63)

Basic Information

Formula
ScAl3ZnCu
Alex-ID
agm005044962
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.38
ų
Cell a
5.5347
Å
Cell b
6.3258
Å
Cell c
6.8412
Å
α angle
117.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl3ZnCu
Sc
2.00 · 16.7%
Al
6.00 · 50.0%
Zn
2.00 · 16.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3354
eV/atom
Formation energy
-0.0236
eV/atom
Corrected total energy
-46.2960
eV
Raw total energy
-46.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
6.2717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Al3Zn4 Sc2Zn17 Sc2Al5Zn Sc(AlCu)6

Computed at

2022-07-05 10:32:26.815386

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: agm005044962).

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 agm005044962
data_agm005044962
_cell_length_a     5.53473
_cell_length_b     6.32581
_cell_length_c     6.84118
_cell_angle_alpha  117.53775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.38485
_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 0.75000 0.30524 0.61049 1.00000
  Sc2 Sc 0.25000 0.69476 0.38951 1.00000
  Al1 Al 0.25000 0.14665 0.29329 1.00000
  Al2 Al 0.00000 0.29786 1.00000 1.00000
  Al3 Al 0.50000 0.70214 0.00000 1.00000
  Al4 Al 0.50000 0.29786 1.00000 1.00000
  Al5 Al 0.00000 0.70214 0.00000 1.00000
  Al6 Al 0.75000 0.85335 0.70671 1.00000
  Zn1 Zn 0.25000 0.91060 0.82119 1.00000
  Zn2 Zn 0.75000 0.08940 0.17881 1.00000
  Cu1 Cu 0.25000 0.35339 0.70678 1.00000
  Cu2 Cu 0.75000 0.64661 0.29322 1.00000
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