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Ba2Pr2Fe3CuO10

Alexandria ALEX

Alex-ID: agm010712943 · Space group: I4mm (#107)

Basic Information

Formula
Ba2Pr2Fe3CuO10
Alex-ID
agm010712943
Elements
5
Sites
18
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
251.31
ų
Cell a
8.8085
Å
Cell b
8.8085
Å
Cell c
8.8085
Å
α angle
142.53
°
β angle
142.53
°
γ angle
54.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr2Fe3CuO10
Ba
2.00 · 11.1%
Pr
2.00 · 11.1%
Fe
3.00 · 16.7%
Cu
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-2.5412
eV/atom
Corrected total energy
-138.2852
eV
Raw total energy
-123.0633
eV

Electronic Structure

Indirect band gap
0.0013
eV
Direct band gap
0.0378
eV
DOS at Fermi level
3.7406
Total magnetisation
13.5392
μB

Additional Information

Prototype ID

AB2C2D3E10_4_spg107

Decomposition

BaPr2Fe2O7 Ba(FeO2)2 Ba(CuO)2

Computed at

2024-05-04 15:23:52.919173

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: agm010712943).

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 agm010712943
data_agm010712943
_cell_length_a     8.80853
_cell_length_b     8.80853
_cell_length_c     8.80853
_cell_angle_alpha  142.52578
_cell_angle_beta   142.52578
_cell_angle_gamma  54.03760
_cell_volume       251.30530
_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 0.99379 0.49379 0.50000 1.00000
  Ba2 Ba 0.49379 0.99379 0.50000 1.00000
  Pr1 Pr 0.25067 0.75067 0.50000 1.00000
  Pr2 Pr 0.75067 0.25067 0.50000 1.00000
  Fe1 Fe 0.87432 0.87432 0.00000 1.00000
  Fe2 Fe 0.13033 0.13033 0.00000 1.00000
  Fe3 Fe 0.62510 0.62510 0.00000 1.00000
  Cu1 Cu 0.36160 0.36160 0.00000 1.00000
  O1 O 0.09366 0.09366 0.48899 1.00000
  O2 O 0.60467 0.60467 0.51101 1.00000
  O3 O 0.09366 0.60467 0.00000 1.00000
  O4 O 0.60467 0.09366 0.00000 1.00000
  O5 O 0.90211 0.90211 0.49499 1.00000
  O6 O 0.40711 0.40711 0.50501 1.00000
  O7 O 0.90211 0.40711 0.00000 1.00000
  O8 O 0.40711 0.90211 0.00000 1.00000
  O9 O 0.50595 0.50595 0.00000 1.00000
  O10 O 0.99868 0.99868 0.00000 1.00000
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