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ScCu4Os

Alexandria ALEX

Alex-ID: agm005461415 · Space group: F-43m (#216)

Basic Information

Formula
ScCu4Os
Alex-ID
agm005461415
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
81.16
ų
Cell a
4.8597
Å
Cell b
4.8597
Å
Cell c
4.8597
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu4Os
Sc
1.00 · 16.7%
Cu
4.00 · 66.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
0.0280
eV/atom
Corrected total energy
-34.0332
eV
Raw total energy
-34.0332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6091
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc2Cu7 Cu ScOs2

Computed at

2023-03-21 20:26:06.694834

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: agm005461415).

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 agm005461415
data_agm005461415
_cell_length_a     4.85974
_cell_length_b     4.85974
_cell_length_c     4.85974
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       81.15640
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.87350 0.37550 0.37550 1.00000
  Cu2 Cu 0.37550 0.37550 0.87350 1.00000
  Cu3 Cu 0.37550 0.87350 0.37550 1.00000
  Cu4 Cu 0.37550 0.37550 0.37550 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
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