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Sr3Pr(FeO4)2

Alexandria ALEX

Alex-ID: agm011005396 · Space group: Amm2 (#38)

Basic Information

Formula
Sr3Pr(FeO4)2
Alex-ID
agm011005396
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
191.79
ų
Cell a
6.9090
Å
Cell b
6.9090
Å
Cell c
5.5049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pr(FeO4)2
Sr
3.00 · 21.4%
Pr
1.00 · 7.1%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.7613
eV/atom
Corrected total energy
-105.1012
eV
Raw total energy
-94.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
2.5766
Total magnetisation
8.9996
μB

Additional Information

Prototype ID

AB2C3D8_7_spg8

Decomposition

Pr3FeO6 Sr12Fe8O25 Sr2FeO4 Pr2O3

Computed at

2024-08-25 00:01:11.331574

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: agm011005396).

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 agm011005396
data_agm011005396
_cell_length_a     6.90902
_cell_length_b     6.90902
_cell_length_c     5.50487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.12539
_cell_volume       191.78684
_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
  Sr1 Sr 0.14483 0.85517 0.50000 1.00000
  Sr2 Sr 0.64344 0.35656 0.00000 1.00000
  Sr3 Sr 0.35493 0.64507 0.00000 1.00000
  Pr1 Pr 0.85995 0.14005 0.50000 1.00000
  Fe1 Fe 0.00244 0.99756 0.00000 1.00000
  Fe2 Fe 0.49968 0.50032 0.50000 1.00000
  O1 O 0.83886 0.16114 0.00000 1.00000
  O2 O 0.33599 0.66401 0.50000 1.00000
  O3 O 0.67437 0.32563 0.50000 1.00000
  O4 O 0.15859 0.84141 0.00000 1.00000
  O5 O 0.24503 0.25161 0.25620 1.00000
  O6 O 0.74839 0.75497 0.74380 1.00000
  O7 O 0.24503 0.25161 0.74380 1.00000
  O8 O 0.74839 0.75497 0.25620 1.00000
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