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HEAS Data Platform · Materials Science Database

Sc3Cu5O12

Alexandria ALEX

Alex-ID: agm001817797 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sc3Cu5O12
Alex-ID
agm001817797
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
865.05
ų
Cell a
10.3965
Å
Cell b
10.3965
Å
Cell c
10.3965
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cu5O12
Sc
12.00 · 15.0%
Cu
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-1.8622
eV/atom
Corrected total energy
-546.1509
eV
Raw total energy
-512.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
54.4897
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

CuO5 Sc(Cu3O4)2 Sc2O3

Computed at

2021-07-24 12:52:52.405485

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: agm001817797).

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 agm001817797
data_agm001817797
_cell_length_a     10.39653
_cell_length_b     10.39653
_cell_length_c     10.39653
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       865.05303
_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 0.75000 0.37500 0.12500 1.00000
  Sc2 Sc 0.87500 0.75000 0.12500 1.00000
  Sc3 Sc 0.37500 0.75000 0.62500 1.00000
  Sc4 Sc 0.25000 0.12500 0.37500 1.00000
  Sc5 Sc 0.87500 0.12500 0.25000 1.00000
  Sc6 Sc 0.37500 0.62500 0.25000 1.00000
  Sc7 Sc 0.62500 0.37500 0.75000 1.00000
  Sc8 Sc 0.12500 0.87500 0.75000 1.00000
  Sc9 Sc 0.75000 0.87500 0.62500 1.00000
  Sc10 Sc 0.62500 0.25000 0.37500 1.00000
  Sc11 Sc 0.12500 0.25000 0.87500 1.00000
  Sc12 Sc 0.25000 0.62500 0.87500 1.00000
  Cu1 Cu 0.12500 0.37500 0.25000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.37500 0.25000 0.12500 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.12500 0.75000 0.37500 1.00000
  Cu8 Cu 0.75000 0.12500 0.87500 1.00000
  Cu9 Cu 0.75000 0.62500 0.37500 1.00000
  Cu10 Cu 0.37500 0.12500 0.75000 1.00000
  Cu11 Cu 0.62500 0.87500 0.25000 1.00000
  Cu12 Cu 0.50000 0.50000 0.50000 1.00000
  Cu13 Cu 0.50000 0.00000 0.00000 1.00000
  Cu14 Cu 0.00000 0.00000 0.50000 1.00000
  Cu15 Cu 0.25000 0.37500 0.62500 1.00000
  Cu16 Cu 0.25000 0.87500 0.12500 1.00000
  Cu17 Cu 0.00000 0.50000 0.50000 1.00000
  Cu18 Cu 0.87500 0.25000 0.62500 1.00000
  Cu19 Cu 0.62500 0.75000 0.87500 1.00000
  Cu20 Cu 0.87500 0.62500 0.75000 1.00000
  O1 O 0.70879 0.13390 0.03864 1.00000
  O2 O 0.32985 0.53864 0.40474 1.00000
  O3 O 0.96136 0.36610 0.29121 1.00000
  O4 O 0.53864 0.20879 0.13390 1.00000
  O5 O 0.57489 0.70879 0.67015 1.00000
  O6 O 0.96136 0.59526 0.17015 1.00000
  O7 O 0.32985 0.79121 0.42511 1.00000
  O8 O 0.09526 0.92511 0.13390 1.00000
  O9 O 0.59526 0.96136 0.67015 1.00000
  O10 O 0.70879 0.57489 0.17015 1.00000
  O11 O 0.79121 0.46136 0.36610 1.00000
  O12 O 0.82985 0.90474 0.03864 1.00000
  O13 O 0.13390 0.70879 0.53864 1.00000
  O14 O 0.36610 0.40474 0.07489 1.00000
  O15 O 0.07489 0.90474 0.36610 1.00000
  O16 O 0.42511 0.13390 0.59526 1.00000
  O17 O 0.07489 0.17015 0.20879 1.00000
  O18 O 0.46136 0.67015 0.09526 1.00000
  O19 O 0.82985 0.92511 0.29121 1.00000
  O20 O 0.13390 0.42511 0.09526 1.00000
  O21 O 0.36610 0.96136 0.79121 1.00000
  O22 O 0.59526 0.63390 0.42511 1.00000
  O23 O 0.90474 0.82985 0.53864 1.00000
  O24 O 0.79121 0.32985 0.92511 1.00000
  O25 O 0.40474 0.36610 0.57489 1.00000
  O26 O 0.09526 0.17015 0.46136 1.00000
  O27 O 0.20879 0.67015 0.07489 1.00000
  O28 O 0.17015 0.07489 0.70879 1.00000
  O29 O 0.63390 0.03864 0.20879 1.00000
  O30 O 0.86610 0.57489 0.90474 1.00000
  O31 O 0.53864 0.32985 0.90474 1.00000
  O32 O 0.57489 0.86610 0.40474 1.00000
  O33 O 0.92511 0.82985 0.79121 1.00000
  O34 O 0.92511 0.09526 0.63390 1.00000
  O35 O 0.86610 0.29121 0.46136 1.00000
  O36 O 0.17015 0.09526 0.96136 1.00000
  O37 O 0.63390 0.59526 0.92511 1.00000
  O38 O 0.40474 0.03864 0.32985 1.00000
  O39 O 0.29121 0.42511 0.82985 1.00000
  O40 O 0.20879 0.53864 0.63390 1.00000
  O41 O 0.90474 0.07489 0.86610 1.00000
  O42 O 0.67015 0.20879 0.57489 1.00000
  O43 O 0.46136 0.79121 0.86610 1.00000
  O44 O 0.03864 0.40474 0.82985 1.00000
  O45 O 0.42511 0.29121 0.32985 1.00000
  O46 O 0.03864 0.63390 0.70879 1.00000
  O47 O 0.67015 0.46136 0.59526 1.00000
  O48 O 0.29121 0.86610 0.96136 1.00000
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