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NaLa(FeO3)4

Alexandria ALEX

Alex-ID: agm005238476 · Space group: P4/mmm (#123)

Basic Information

Formula
NaLa(FeO3)4
Alex-ID
agm005238476
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
223.36
ų
Cell a
5.3894
Å
Cell b
5.3894
Å
Cell c
7.6902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa(FeO3)4
Na
1.00 · 5.6%
La
1.00 · 5.6%
Fe
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3438
eV/atom
Formation energy
-1.5302
eV/atom
Corrected total energy
-127.1399
eV
Raw total energy
-107.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.3412
Total magnetisation
19.4950
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

LaFeO3 LaO3 Fe2O3 NaO4

Computed at

2023-05-07 16:39:05.562198

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: agm005238476).

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 agm005238476
data_agm005238476
_cell_length_a     5.38938
_cell_length_b     5.38938
_cell_length_c     7.69019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01424
_cell_volume       223.36442
_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 0.99954 0.00046 0.00000 1.00000
  La1 La 0.49968 0.50032 0.50000 1.00000
  Fe1 Fe 0.99970 0.50030 0.75586 1.00000
  Fe2 Fe 0.99970 0.50030 0.24414 1.00000
  Fe3 Fe 0.49970 0.00030 0.24414 1.00000
  Fe4 Fe 0.49970 0.00030 0.75586 1.00000
  O1 O 0.25535 0.25594 0.74210 1.00000
  O2 O 0.74406 0.74465 0.74210 1.00000
  O3 O 0.74406 0.74465 0.25790 1.00000
  O4 O 0.25535 0.25594 0.25790 1.00000
  O5 O 0.74311 0.25689 0.74244 1.00000
  O6 O 0.25636 0.74364 0.74194 1.00000
  O7 O 0.25636 0.74364 0.25806 1.00000
  O8 O 0.74311 0.25689 0.25756 1.00000
  O9 O 0.00002 0.50064 0.00000 1.00000
  O10 O 0.99946 0.50012 0.50000 1.00000
  O11 O 0.49936 0.99998 0.00000 1.00000
  O12 O 0.49988 0.00054 0.50000 1.00000
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