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Pr4FeNi(PtO6)2

Alexandria ALEX

Alex-ID: agm011378151 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pr4FeNi(PtO6)2
Alex-ID
agm011378151
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.92
ų
Cell a
5.5177
Å
Cell b
5.8826
Å
Cell c
7.8848
Å
α angle
90.00
°
β angle
90.39
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4FeNi(PtO6)2
Pr
4.00 · 20.0%
Fe
1.00 · 5.0%
Ni
1.00 · 5.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.4888
eV/atom
Corrected total energy
-154.8325
eV
Raw total energy
-141.5080
eV

Electronic Structure

Indirect band gap
1.4413
eV
Direct band gap
1.5038
eV
DOS at Fermi level
-0.0001
Total magnetisation
6.0206
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Pr2NiPtO6 Pr3FeO6 Pr2Pt2O7 PrFeO3 Pt

Computed at

2024-04-08 02:17:28

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: agm011378151).

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 agm011378151
data_agm011378151
_cell_length_a     5.51774
_cell_length_b     5.88261
_cell_length_c     7.88482
_cell_angle_alpha  90.00395
_cell_angle_beta   90.38595
_cell_angle_gamma  90.17447
_cell_volume       255.92396
_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 0.98272 0.56792 0.25052 1.00000
  Pr2 Pr 0.52250 0.06977 0.24928 1.00000
  Pr3 Pr 0.01728 0.43208 0.74948 1.00000
  Pr4 Pr 0.47750 0.93023 0.75072 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10305 0.96885 0.24870 1.00000
  O2 O 0.39931 0.46764 0.24970 1.00000
  O3 O 0.89695 0.03115 0.75130 1.00000
  O4 O 0.60069 0.53236 0.75030 1.00000
  O5 O 0.80976 0.29501 0.05277 1.00000
  O6 O 0.68684 0.79729 0.44987 1.00000
  O7 O 0.19750 0.69100 0.54973 1.00000
  O8 O 0.30124 0.19817 0.94805 1.00000
  O9 O 0.19024 0.70499 0.94723 1.00000
  O10 O 0.31316 0.20271 0.55013 1.00000
  O11 O 0.80250 0.30900 0.45027 1.00000
  O12 O 0.69876 0.80183 0.05195 1.00000
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