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LiPr2PtO5

Alexandria ALEX

Alex-ID: agm005144656 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiPr2PtO5
Alex-ID
agm005144656
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
276.65
ų
Cell a
5.8388
Å
Cell b
6.8833
Å
Cell c
6.8833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2PtO5
Li
2.00 · 11.1%
Pr
4.00 · 22.2%
Pt
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-2.5070
eV/atom
Corrected total energy
-129.8476
eV
Raw total energy
-122.8247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9856
Total magnetisation
2.0248
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Pr5(PtO6)2 Li2PtO3 Pr2O3 Pt

Computed at

2023-01-09 14:41:44.050427

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: agm005144656).

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 agm005144656
data_agm005144656
_cell_length_a     5.83882
_cell_length_b     6.88335
_cell_length_c     6.88335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.64585
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.67710 0.17710 1.00000
  Pr2 Pr 0.50000 0.17710 0.32290 1.00000
  Pr3 Pr 0.50000 0.82290 0.67710 1.00000
  Pr4 Pr 0.50000 0.32290 0.82290 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25147 0.13547 0.63547 1.00000
  O4 O 0.25147 0.86453 0.36453 1.00000
  O5 O 0.25147 0.36453 0.13547 1.00000
  O6 O 0.25147 0.63547 0.86453 1.00000
  O7 O 0.74853 0.13547 0.63547 1.00000
  O8 O 0.74853 0.63547 0.86453 1.00000
  O9 O 0.74853 0.86453 0.36453 1.00000
  O10 O 0.74853 0.36453 0.13547 1.00000
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