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SbPtO3

Alexandria ALEX

Alex-ID: agm002228792 · Space group: C2/m (#12)

Basic Information

Formula
SbPtO3
Alex-ID
agm002228792
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.63
ų
Cell a
5.5490
Å
Cell b
5.5491
Å
Cell c
6.5662
Å
α angle
82.45
°
β angle
97.54
°
γ angle
54.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbPtO3
Sb
2.00 · 20.0%
O
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-1.2301
eV/atom
Corrected total energy
-62.4707
eV
Raw total energy
-58.2570
eV

Electronic Structure

Indirect band gap
0.3198
eV
Direct band gap
0.4772
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_947_spg12

Decomposition

Pt3O4 Pt SbO2

Computed at

2018-07-12 21:15:43

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: agm002228792).

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 agm002228792
data_agm002228792
_cell_length_a     5.54896
_cell_length_b     5.54905
_cell_length_c     6.56624
_cell_angle_alpha  82.44620
_cell_angle_beta   97.54126
_cell_angle_gamma  54.47435
_cell_volume       157.62666
_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 0.15190 0.15190 0.50001 1.00000
  Sb2 Sb 0.84809 0.84810 0.49999 1.00000
  O1 O 0.19090 0.41261 0.67787 1.00000
  O2 O 0.06735 0.93269 0.32130 1.00000
  O3 O 0.41263 0.19093 0.32212 1.00000
  O4 O 0.58737 0.80907 0.67788 1.00000
  O5 O 0.93265 0.06731 0.67870 1.00000
  O6 O 0.80910 0.58739 0.32213 1.00000
  Pt1 Pt 0.29097 0.29096 0.99999 1.00000
  Pt2 Pt 0.70903 0.70904 0.00001 1.00000
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