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CaPrFePtO6

Alexandria ALEX

Alex-ID: agm011204792 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaPrFePtO6
Alex-ID
agm011204792
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
244.98
ų
Cell a
5.6759
Å
Cell b
5.5012
Å
Cell c
9.5999
Å
α angle
54.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrFePtO6
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Fe
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.4246
eV/atom
Corrected total energy
-150.6637
eV
Raw total energy
-136.7702
eV

Electronic Structure

Indirect band gap
0.9227
eV
Direct band gap
0.9349
eV
DOS at Fermi level
-0.0338
Total magnetisation
9.9513
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

Ca6PtO8 PrFeO3 Ca2Pt3O8

Computed at

2024-07-31 05:56:36.252438

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: agm011204792).

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 agm011204792
data_agm011204792
_cell_length_a     5.67593
_cell_length_b     5.50122
_cell_length_c     9.59989
_cell_angle_alpha  54.81364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.98234
_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
  Ca1 Ca 0.19285 0.26298 0.25095 1.00000
  Ca2 Ca 0.80715 0.26298 0.75095 1.00000
  Pr1 Pr 0.30632 0.73527 0.75025 1.00000
  Pr2 Pr 0.69368 0.73527 0.25025 1.00000
  Fe1 Fe 0.75471 0.50060 0.99926 1.00000
  Fe2 Fe 0.24529 0.50060 0.49926 1.00000
  Pt1 Pt 0.75111 0.99936 0.50029 1.00000
  Pt2 Pt 0.24889 0.99936 0.00029 1.00000
  O1 O 0.78075 0.15913 0.24830 1.00000
  O2 O 0.21925 0.15913 0.74830 1.00000
  O3 O 0.72340 0.84607 0.75137 1.00000
  O4 O 0.27660 0.84607 0.25137 1.00000
  O5 O 0.04763 0.75049 0.54763 1.00000
  O6 O 0.95237 0.75049 0.04763 1.00000
  O7 O 0.45198 0.25059 0.45032 1.00000
  O8 O 0.54802 0.25059 0.95032 1.00000
  O9 O 0.95717 0.34797 0.45041 1.00000
  O10 O 0.04283 0.34797 0.95041 1.00000
  O11 O 0.54536 0.64754 0.55122 1.00000
  O12 O 0.45464 0.64754 0.05122 1.00000
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