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La4Fe(NiO5)2

Alexandria ALEX

Alex-ID: agm005263676 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
La4Fe(NiO5)2
Alex-ID
agm005263676
Elements
4
Sites
17
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
216.48
ų
Cell a
14.5141
Å
Cell b
14.5141
Å
Cell c
14.5141
Å
α angle
164.57
°
β angle
164.57
°
γ angle
21.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Fe(NiO5)2
La
4.00 · 23.5%
Fe
1.00 · 5.9%
Ni
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-2.7466
eV/atom
Corrected total energy
-136.0137
eV
Raw total energy
-121.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3692
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4D10_41_spg107

Decomposition

LaO2 La3FeO6 NiO

Computed at

2024-10-14 14:26:55

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: agm005263676).

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 agm005263676
data_agm005263676
_cell_length_a     14.51410
_cell_length_b     14.51410
_cell_length_c     14.51410
_cell_angle_alpha  164.56717
_cell_angle_beta   164.56717
_cell_angle_gamma  21.89233
_cell_volume       216.47823
_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
  La1 La 0.30199 0.30199 0.00000 1.00000
  La2 La 0.70148 0.70148 0.00000 1.00000
  La3 La 0.42880 0.42880 0.00000 1.00000
  La4 La 0.55872 0.55872 0.00000 1.00000
  Fe1 Fe 0.13853 0.13853 0.00000 1.00000
  Ni1 Ni 0.85904 0.85904 0.00000 1.00000
  Ni2 Ni 0.99862 0.99862 0.00000 1.00000
  O1 O 0.21904 0.21904 0.00000 1.00000
  O2 O 0.78333 0.78333 0.00000 1.00000
  O3 O 0.14469 0.64469 0.50000 1.00000
  O4 O 0.35993 0.85993 0.50000 1.00000
  O5 O 0.85993 0.35993 0.50000 1.00000
  O6 O 0.64469 0.14469 0.50000 1.00000
  O7 O 0.07037 0.07037 0.00000 1.00000
  O8 O 0.92964 0.92964 0.00000 1.00000
  O9 O 0.00060 0.50060 0.50000 1.00000
  O10 O 0.50060 0.00060 0.50000 1.00000
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