Navigation

HEAS Data Platform · Materials Science Database

Ba(PtO3)2

Alexandria ALEX

Alex-ID: agm032198525 · Space group: Fd-3m (#227)

Basic Information

Formula
Ba(PtO3)2
Alex-ID
agm032198525
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
258.99
ų
Cell a
7.1548
Å
Cell b
7.1548
Å
Cell c
7.1548
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PtO3)2
Ba
2.00 · 11.1%
Pt
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.4443
eV/atom
Corrected total energy
-113.6941
eV
Raw total energy
-105.2666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2549
Total magnetisation
4.1238
μB

Additional Information

Prototype ID

AB2C6_92_spg15

Decomposition

Ba4Pt6O19 Ba2Pt7O18 BaO10

Computed at

2025-02-25 13:59:19

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: agm032198525).

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 agm032198525
data_agm032198525
_cell_length_a     7.15481
_cell_length_b     7.15481
_cell_length_c     7.15481
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       258.98804
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.25000 0.25000 0.25000 1.00000
  Pt1 Pt 0.12500 0.62500 0.62500 1.00000
  Pt2 Pt 0.62500 0.62500 0.62500 1.00000
  Pt3 Pt 0.62500 0.62500 0.12500 1.00000
  Pt4 Pt 0.62500 0.12500 0.62500 1.00000
  O1 O 0.28947 0.71053 0.71053 1.00000
  O2 O 0.71053 0.28947 0.28947 1.00000
  O3 O 0.28947 0.28947 0.71053 1.00000
  O4 O 0.71053 0.71053 0.28947 1.00000
  O5 O 0.71053 0.28947 0.71053 1.00000
  O6 O 0.28947 0.71053 0.28947 1.00000
  O7 O 0.96053 0.53947 0.53947 1.00000
  O8 O 0.53947 0.96053 0.96053 1.00000
  O9 O 0.96053 0.96053 0.53947 1.00000
  O10 O 0.53947 0.53947 0.96053 1.00000
  O11 O 0.53947 0.96053 0.53947 1.00000
  O12 O 0.96053 0.53947 0.96053 1.00000
Get direct link