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PmPtO3

Alexandria ALEX

Alex-ID: agm005758025 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PmPtO3
Alex-ID
agm005758025
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.47
ų
Cell a
3.6777
Å
Cell b
5.4728
Å
Cell c
6.9328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPtO3
Pm
2.00 · 20.0%
Pt
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-2.3146
eV/atom
Corrected total energy
-74.5726
eV
Raw total energy
-70.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.8645
Total magnetisation
1.5394
μB

Additional Information

Prototype ID

ABC3_28_spg11

Decomposition

Pm2O3 Pm2Pt2O7 Pt

Computed at

2023-07-05 06:00:19.263377

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: agm005758025).

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 agm005758025
data_agm005758025
_cell_length_a     3.67770
_cell_length_b     5.47275
_cell_length_c     6.93281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.78030
_cell_volume       139.47034
_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
  Pm1 Pm 0.27136 0.51601 0.75000 1.00000
  Pm2 Pm 0.72864 0.48399 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76512 0.67725 0.55779 1.00000
  O2 O 0.23488 0.32275 0.44221 1.00000
  O3 O 0.23488 0.32275 0.05779 1.00000
  O4 O 0.76512 0.67725 0.94221 1.00000
  O5 O 0.84467 0.15178 0.75000 1.00000
  O6 O 0.15533 0.84822 0.25000 1.00000
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