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Sc4ZnCu3

Alexandria ALEX

Alex-ID: agm048142125 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc4ZnCu3
Alex-ID
agm048142125
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.49
ų
Cell a
6.5357
Å
Cell b
6.5357
Å
Cell c
3.3123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4ZnCu3
Sc
4.00 · 50.0%
Zn
1.00 · 12.5%
Cu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.2702
eV/atom
Corrected total energy
-41.2460
eV
Raw total energy
-41.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_29_spg38

Decomposition

ScZn ScCu

Computed at

2024-11-29 16:02:18.142109

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: agm048142125).

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 agm048142125
data_agm048142125
_cell_length_a     6.53571
_cell_length_b     6.53571
_cell_length_c     3.31232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.48709
_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 0.75368 0.24632 0.50000 1.00000
  Sc2 Sc 0.75368 0.75368 0.50000 1.00000
  Sc3 Sc 0.24632 0.75368 0.50000 1.00000
  Sc4 Sc 0.24632 0.24632 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
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