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Sc3Zn3Cu8

Alexandria ALEX

Alex-ID: agm005695161 · Space group: Immm (#71)

Basic Information

Formula
Sc3Zn3Cu8
Alex-ID
agm005695161
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.02
ų
Cell a
4.1815
Å
Cell b
7.6081
Å
Cell c
7.6081
Å
α angle
68.22
°
β angle
74.05
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn3Cu8
Sc
3.00 · 21.4%
Zn
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-58.1543
eV
Raw total energy
-58.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

ScZnCu ScZnCu4

Computed at

2023-06-29 11:09:42.377739

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: agm005695161).

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 agm005695161
data_agm005695161
_cell_length_a     4.18153
_cell_length_b     7.60810
_cell_length_c     7.60810
_cell_angle_alpha  68.22305
_cell_angle_beta   74.04944
_cell_angle_gamma  74.04943
_cell_volume       212.02477
_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 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.79661 0.20339 0.20339 1.00000
  Sc3 Sc 0.20339 0.79661 0.79661 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.79466 0.20534 1.00000
  Zn3 Zn 1.00000 0.20534 0.79466 1.00000
  Cu1 Cu 0.62727 0.09576 0.64970 1.00000
  Cu2 Cu 0.37273 0.90424 0.35030 1.00000
  Cu3 Cu 0.62727 0.64970 0.09576 1.00000
  Cu4 Cu 0.37273 0.35030 0.90424 1.00000
  Cu5 Cu 0.82528 0.81556 0.53389 1.00000
  Cu6 Cu 0.17472 0.18444 0.46611 1.00000
  Cu7 Cu 0.82528 0.53389 0.81556 1.00000
  Cu8 Cu 0.17472 0.46611 0.18444 1.00000
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