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LaY3(FeO3)4

Alexandria ALEX

Alex-ID: agm011685296 · Space group: Pm (#6)

Basic Information

Formula
LaY3(FeO3)4
Alex-ID
agm011685296
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
238.71
ų
Cell a
7.7896
Å
Cell b
5.4088
Å
Cell c
5.6657
Å
α angle
89.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY3(FeO3)4
La
1.00 · 5.0%
Y
3.00 · 15.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.9187
eV/atom
Corrected total energy
-176.0394
eV
Raw total energy
-156.6800
eV

Electronic Structure

Indirect band gap
1.5121
eV
Direct band gap
1.5121
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

La3Y2(FeO4)3 YFeO3 Fe2O3

Computed at

2024-04-08 01:38:14

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: agm011685296).

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 agm011685296
data_agm011685296
_cell_length_a     7.78964
_cell_length_b     5.40880
_cell_length_c     5.66571
_cell_angle_alpha  89.86257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.71031
_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 0.50000 0.51238 0.44688 1.00000
  Y1 Y 0.50000 0.98076 0.93619 1.00000
  Y2 Y 0.00000 0.48117 0.56939 1.00000
  Y3 Y 0.00000 0.01701 0.06357 1.00000
  Fe1 Fe 0.24576 0.99839 0.50014 1.00000
  Fe2 Fe 0.75322 0.50163 0.00228 1.00000
  Fe3 Fe 0.75424 0.99839 0.50014 1.00000
  Fe4 Fe 0.24678 0.50163 0.00228 1.00000
  O1 O 0.18806 0.20015 0.79978 1.00000
  O2 O 0.81096 0.30539 0.30389 1.00000
  O3 O 0.69593 0.81162 0.19093 1.00000
  O4 O 0.29875 0.70196 0.70491 1.00000
  O5 O 0.30407 0.81162 0.19093 1.00000
  O6 O 0.70125 0.70196 0.70491 1.00000
  O7 O 0.81194 0.20015 0.79978 1.00000
  O8 O 0.18904 0.30539 0.30389 1.00000
  O9 O 0.50000 0.38634 0.02535 1.00000
  O10 O 0.50000 0.08632 0.54072 1.00000
  O11 O 0.00000 0.61507 0.95998 1.00000
  O12 O 0.00000 0.88265 0.45405 1.00000
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