Navigation

HEAS Data Platform · Materials Science Database

Ba2PrFe3O8

Alexandria ALEX

Alex-ID: agm011657134 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2PrFe3O8
Alex-ID
agm011657134
Elements
4
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
195.84
ų
Cell a
4.0089
Å
Cell b
4.0089
Å
Cell c
12.1861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrFe3O8
Ba
2.00 · 14.3%
Pr
1.00 · 7.1%
Fe
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.5677
eV/atom
Corrected total energy
-109.6311
eV
Raw total energy
-95.8137
eV

Electronic Structure

Indirect band gap
0.2011
eV
Direct band gap
0.2170
eV
DOS at Fermi level
0.5025
Total magnetisation
14.9324
μB

Additional Information

Prototype ID

AB2C3D8_16_spg123

Decomposition

BaPr2Fe2O7 Ba(FeO2)2 Ba6Pr2Fe4O15

Computed at

2024-09-13 12:47:18.803287

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: agm011657134).

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 agm011657134
data_agm011657134
_cell_length_a     4.00889
_cell_length_b     4.00889
_cell_length_c     12.18607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.84466
_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
  Ba1 Ba 0.50000 0.50000 0.16023 1.00000
  Ba2 Ba 0.50000 0.50000 0.83977 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.33387 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.66613 1.00000
  O1 O 0.00000 0.50000 0.37646 1.00000
  O2 O 0.50000 0.00000 0.37646 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.00000 0.18088 1.00000
  O5 O 0.00000 0.50000 0.62354 1.00000
  O6 O 0.50000 0.00000 0.62354 1.00000
  O7 O 0.00000 0.00000 0.81912 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
Get direct link