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LaPtO3

Alexandria ALEX

Alex-ID: agm002171682 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
LaPtO3
Alex-ID
agm002171682
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
305.67
ų
Cell a
4.0898
Å
Cell b
5.6730
Å
Cell c
13.1749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPtO3
O
12.00 · 60.0%
Pt
4.00 · 20.0%
La
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-2.4054
eV/atom
Corrected total energy
-151.6678
eV
Raw total energy
-143.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.8131
Total magnetisation
2.2188
μB

Additional Information

Prototype ID

ABC3_408_spg57

Decomposition

La5(PtO6)2 La2Pt2O7 Pt

Computed at

2023-03-26 12:43:58.810032

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: agm002171682).

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 agm002171682
data_agm002171682
_cell_length_a     4.08980
_cell_length_b     5.67296
_cell_length_c     13.17492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.67487
_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
  O1 O 0.13902 0.50000 0.75000 1.00000
  O2 O 0.86098 0.00000 0.25000 1.00000
  O3 O 0.86098 0.50000 0.25000 1.00000
  O4 O 0.13902 0.00000 0.75000 1.00000
  O5 O 0.74394 0.49380 0.92236 1.00000
  O6 O 0.74394 0.50620 0.57764 1.00000
  O7 O 0.25606 0.99380 0.07764 1.00000
  O8 O 0.25606 0.00620 0.42236 1.00000
  O9 O 0.74394 0.99380 0.57764 1.00000
  O10 O 0.74394 0.00620 0.92236 1.00000
  O11 O 0.25606 0.49380 0.42236 1.00000
  O12 O 0.25606 0.50620 0.07764 1.00000
  Pt1 Pt 0.07382 0.75000 0.16873 1.00000
  Pt2 Pt 0.07382 0.25000 0.33127 1.00000
  Pt3 Pt 0.92618 0.25000 0.83127 1.00000
  Pt4 Pt 0.92618 0.75000 0.66873 1.00000
  La1 La 0.26177 0.75000 0.91909 1.00000
  La2 La 0.26177 0.25000 0.58091 1.00000
  La3 La 0.73823 0.25000 0.08091 1.00000
  La4 La 0.73823 0.75000 0.41909 1.00000
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