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Sc2CuSbO6

Alexandria ALEX

Alex-ID: agm004949331 · Space group: R3 (#146)

Basic Information

Formula
Sc2CuSbO6
Alex-ID
agm004949331
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
123.42
ų
Cell a
5.3745
Å
Cell b
5.3748
Å
Cell c
5.8283
Å
α angle
62.54
°
β angle
62.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CuSbO6
Sc
2.00 · 20.0%
Cu
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-2.6754
eV/atom
Corrected total energy
-77.4487
eV
Raw total energy
-73.2349
eV

Electronic Structure

Indirect band gap
0.6918
eV
Direct band gap
0.8181
eV
DOS at Fermi level
-0.2694
Total magnetisation
-0.0673
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

ScSbO4 CuO Sc2O3 Cu

Computed at

2022-07-31 04:15:40.367833

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: agm004949331).

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 agm004949331
data_agm004949331
_cell_length_a     5.37448
_cell_length_b     5.37483
_cell_length_c     5.82826
_cell_angle_alpha  62.54248
_cell_angle_beta   62.54350
_cell_angle_gamma  60.00106
_cell_volume       123.42225
_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 0.52656 0.52656 0.42026 1.00000
  Sc2 Sc 0.01661 0.01657 0.95021 1.00000
  Cu1 Cu 0.75979 0.75985 0.72078 1.00000
  Sb1 Sb 0.32413 0.32414 0.02758 1.00000
  O1 O 0.59169 0.25322 0.21603 1.00000
  O2 O 0.25324 0.93904 0.21603 1.00000
  O3 O 0.93902 0.59166 0.21603 1.00000
  O4 O 0.39301 0.71504 0.74943 1.00000
  O5 O 0.71506 0.14253 0.74943 1.00000
  O6 O 0.14249 0.39299 0.74942 1.00000
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