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PrTiPtO6

Alexandria ALEX

Alex-ID: agm005092425 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
PrTiPtO6
Alex-ID
agm005092425
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
122.27
ų
Cell a
5.2333
Å
Cell b
5.2332
Å
Cell c
5.1552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTiPtO6
Pr
1.00 · 11.1%
Ti
1.00 · 11.1%
Pt
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-2.5607
eV/atom
Corrected total energy
-71.5627
eV
Raw total energy
-67.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.0673
Total magnetisation
0.7332
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Pr2Ti2O7 Pr2Pt2O7 TiO2 PtO4

Computed at

2022-12-22 14:22:57.798654

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: agm005092425).

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 agm005092425
data_agm005092425
_cell_length_a     5.23331
_cell_length_b     5.23323
_cell_length_c     5.15518
_cell_angle_alpha  90.00029
_cell_angle_beta   89.99814
_cell_angle_gamma  59.99770
_cell_volume       122.26742
_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
  Pr1 Pr 0.99997 0.00000 0.99999 1.00000
  Ti1 Ti 0.66664 0.66665 0.49999 1.00000
  Pt1 Pt 0.33331 0.33334 0.50000 1.00000
  O1 O 0.99649 0.36742 0.28778 1.00000
  O2 O 0.36738 0.99652 0.71218 1.00000
  O3 O 0.63602 0.36746 0.71222 1.00000
  O4 O 0.99645 0.63609 0.71220 1.00000
  O5 O 0.36743 0.63607 0.28776 1.00000
  O6 O 0.63607 0.99649 0.28779 1.00000
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