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Pm2FeNiO5

Alexandria ALEX

Alex-ID: agm005145296 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2FeNiO5
Alex-ID
agm005145296
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
249.24
ų
Cell a
5.5103
Å
Cell b
6.7254
Å
Cell c
6.7254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2FeNiO5
Pm
4.00 · 22.2%
Fe
2.00 · 11.1%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.6182
eV/atom
Formation energy
-2.1556
eV/atom
Corrected total energy
-135.8785
eV
Raw total energy
-119.0616
eV

Electronic Structure

Indirect band gap
1.5024
eV
Direct band gap
1.5537
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Pm3FeO6 PmFeO3 Ni NiO

Computed at

2023-01-17 11:33:29.273649

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: agm005145296).

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 agm005145296
data_agm005145296
_cell_length_a     5.51034
_cell_length_b     6.72538
_cell_length_c     6.72538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.23666
_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 0.50000 0.67687 0.17687 1.00000
  Pm2 Pm 0.50000 0.17687 0.32313 1.00000
  Pm3 Pm 0.50000 0.82313 0.67687 1.00000
  Pm4 Pm 0.50000 0.32313 0.82313 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 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 0.24135 0.13182 0.63182 1.00000
  O4 O 0.24135 0.86818 0.36818 1.00000
  O5 O 0.24135 0.36818 0.13182 1.00000
  O6 O 0.24135 0.63182 0.86818 1.00000
  O7 O 0.75865 0.13182 0.63182 1.00000
  O8 O 0.75865 0.63182 0.86818 1.00000
  O9 O 0.75865 0.86818 0.36818 1.00000
  O10 O 0.75865 0.36818 0.13182 1.00000
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