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CuSbO3

Alexandria ALEX

Alex-ID: agm002171237 · Space group: C2/m (#12)

Basic Information

Formula
CuSbO3
Alex-ID
agm002171237
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.37
ų
Cell a
5.3658
Å
Cell b
5.3639
Å
Cell c
6.2615
Å
α angle
106.52
°
β angle
106.74
°
γ angle
117.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSbO3
Sb
2.00 · 20.0%
O
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.4462
eV/atom
Corrected total energy
-60.7757
eV
Raw total energy
-56.5620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
1.8327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_361_spg2

Decomposition

Cu(SbO3)2 Cu

Computed at

2018-06-08 11:45:32

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: agm002171237).

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 agm002171237
data_agm002171237
_cell_length_a     5.36584
_cell_length_b     5.36386
_cell_length_c     6.26150
_cell_angle_alpha  106.51618
_cell_angle_beta   106.74387
_cell_angle_gamma  117.96290
_cell_volume       132.37106
_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
  Sb1 Sb 0.32801 0.67173 0.99978 1.00000
  Sb2 Sb 0.67199 0.32827 0.00022 1.00000
  O1 O 0.87535 0.23385 0.79048 1.00000
  O2 O 0.76678 0.12366 0.20929 1.00000
  O3 O 0.52297 0.52245 0.22307 1.00000
  O4 O 0.47702 0.47755 0.77693 1.00000
  O5 O 0.23322 0.87634 0.79071 1.00000
  O6 O 0.12465 0.76615 0.20952 1.00000
  Cu1 Cu 0.82433 0.82608 0.59199 1.00000
  Cu2 Cu 0.17567 0.17393 0.40801 1.00000
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