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ScCuO3

Alexandria ALEX

Alex-ID: agm002172201 · Space group: Cmmm (#65)

Basic Information

Formula
ScCuO3
Alex-ID
agm002172201
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.80
ų
Cell a
3.1116
Å
Cell b
6.2223
Å
Cell c
6.2223
Å
α angle
77.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCuO3
Sc
2.00 · 20.0%
O
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-2.3052
eV/atom
Corrected total energy
-73.7840
eV
Raw total energy
-69.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3462
eV
DOS at Fermi level
0.6054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_338_spg65

Decomposition

CuO5 Sc(Cu3O4)2 Sc2O3

Computed at

2018-06-08 09:08:06

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: agm002172201).

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 agm002172201
data_agm002172201
_cell_length_a     3.11159
_cell_length_b     6.22233
_cell_length_c     6.22231
_cell_angle_alpha  77.90041
_cell_angle_beta   89.99707
_cell_angle_gamma  89.99706
_cell_volume       117.79598
_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 0.00069 0.50032 1.00000
  Sc2 Sc 0.00000 0.50063 0.00029 1.00000
  O1 O 0.49997 0.20393 0.53297 1.00000
  O2 O 0.50003 0.46798 0.79705 1.00000
  O3 O 0.00001 0.87626 0.87590 1.00000
  O4 O 0.99999 0.12507 0.12471 1.00000
  O5 O 0.50003 0.79749 0.46755 1.00000
  O6 O 0.49997 0.53341 0.20349 1.00000
  Cu1 Cu 0.50000 0.50071 0.50027 1.00000
  Cu2 Cu 0.50000 0.00066 0.00033 1.00000
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