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Pm3FeO7

Alexandria ALEX

Alex-ID: agm012829374 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pm3FeO7
Alex-ID
agm012829374
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
298.79
ų
Cell a
6.5174
Å
Cell b
6.5174
Å
Cell c
7.5621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3FeO7
Pm
6.00 · 27.3%
Fe
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-3.0404
eV/atom
Corrected total energy
-181.7337
eV
Raw total energy
-166.4357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
10.2913
Total magnetisation
6.1526
μB

Additional Information

Prototype ID

AB3C7_1_spg63

Decomposition

PmFeO3 PmO2

Computed at

2024-05-31 22:49:13.592155

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: agm012829374).

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 agm012829374
data_agm012829374
_cell_length_a     6.51745
_cell_length_b     6.51745
_cell_length_c     7.56215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53603
_cell_volume       298.79313
_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 0.59021 0.02627 0.75000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.97373 0.40979 0.25000 1.00000
  Pm5 Pm 0.02627 0.59021 0.75000 1.00000
  Pm6 Pm 0.40979 0.97373 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.60691 0.34389 0.25000 1.00000
  O2 O 0.65611 0.39309 0.75000 1.00000
  O3 O 0.69161 0.93948 0.46473 1.00000
  O4 O 0.69161 0.93948 0.03527 1.00000
  O5 O 0.06052 0.30839 0.96473 1.00000
  O6 O 0.06052 0.30839 0.53527 1.00000
  O7 O 0.92200 0.92200 0.75000 1.00000
  O8 O 0.07800 0.07800 0.25000 1.00000
  O9 O 0.93948 0.69161 0.03527 1.00000
  O10 O 0.93948 0.69161 0.46473 1.00000
  O11 O 0.30839 0.06052 0.96473 1.00000
  O12 O 0.30839 0.06052 0.53527 1.00000
  O13 O 0.34389 0.60691 0.25000 1.00000
  O14 O 0.39309 0.65611 0.75000 1.00000
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