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ScZnCu6

Alexandria ALEX

Alex-ID: agm003776375 · Space group: Pm-3 (#200)

Basic Information

Formula
ScZnCu6
Alex-ID
agm003776375
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
108.81
ų
Cell a
4.7740
Å
Cell b
4.7740
Å
Cell c
4.7740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnCu6
Sc
1.00 · 12.5%
Zn
1.00 · 12.5%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-32.5734
eV
Raw total energy
-32.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

ScZnCu4 Cu

Computed at

2022-04-20 06:28:28.027530

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: agm003776375).

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 agm003776375
data_agm003776375
_cell_length_a     4.77401
_cell_length_b     4.77401
_cell_length_c     4.77401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.80549
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.75404 0.00000 1.00000
  Cu2 Cu 0.75404 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.24596 1.00000
  Cu4 Cu 0.24596 0.00000 0.50000 1.00000
  Cu5 Cu 0.50000 0.24596 0.00000 1.00000
  Cu6 Cu 0.00000 0.50000 0.75404 1.00000
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