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ScZnCu

Alexandria ALEX

Alex-ID: agm002016533 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ScZnCu
Alex-ID
agm002016533
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
193.30
ų
Cell a
5.1627
Å
Cell b
5.1705
Å
Cell c
7.2414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnCu
Sc
4.00 · 33.3%
Zn
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.2692
eV/atom
Corrected total energy
-50.3088
eV
Raw total energy
-50.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
7.6755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_689_spg74

Decomposition

ScZnCu

Computed at

2021-11-13 04:01:07.710939

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: agm002016533).

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 agm002016533
data_agm002016533
_cell_length_a     5.16273
_cell_length_b     5.17051
_cell_length_c     7.24143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.30234
_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 0.25000 0.12418 1.00000
  Sc2 Sc 0.00000 0.75000 0.87582 1.00000
  Sc3 Sc 0.50000 0.75000 0.62418 1.00000
  Sc4 Sc 0.50000 0.25000 0.37582 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.25000 0.75000 1.00000
  Cu2 Cu 0.25000 0.75000 0.25000 1.00000
  Cu3 Cu 0.75000 0.75000 0.25000 1.00000
  Cu4 Cu 0.75000 0.25000 0.75000 1.00000
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