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Na4Pr3FeO8

Alexandria ALEX

Alex-ID: agm004713664 · Space group: R-3m (#166)

Basic Information

Formula
Na4Pr3FeO8
Alex-ID
agm004713664
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.80
ų
Cell a
6.9869
Å
Cell b
6.9201
Å
Cell c
6.9872
Å
α angle
120.30
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pr3FeO8
Na
4.00 · 25.0%
Pr
3.00 · 18.8%
Fe
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-2.5812
eV/atom
Corrected total energy
-109.0552
eV
Raw total energy
-100.7039
eV

Electronic Structure

Indirect band gap
2.4374
eV
Direct band gap
2.4785
eV
DOS at Fermi level
0.0000
Total magnetisation
5.2313
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaPrO2 NaFeO2

Computed at

2023-02-05 01:18:35.781451

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: agm004713664).

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 agm004713664
data_agm004713664
_cell_length_a     6.98690
_cell_length_b     6.92013
_cell_length_c     6.98719
_cell_angle_alpha  120.29910
_cell_angle_beta   119.99864
_cell_angle_gamma  90.00000
_cell_volume       237.80256
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22349 0.71163 0.98799 1.00000
  O2 O 0.22320 0.71133 0.44640 1.00000
  O3 O 0.25945 0.27819 0.51890 1.00000
  O4 O 0.76451 0.71163 0.98799 1.00000
  O5 O 0.23549 0.28837 0.01201 1.00000
  O6 O 0.74055 0.72181 0.48110 1.00000
  O7 O 0.77680 0.28867 0.55360 1.00000
  O8 O 0.77651 0.28837 0.01201 1.00000
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