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LaYFe2(AsO)2

Alexandria ALEX

Alex-ID: agm005491209 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
LaYFe2(AsO)2
Alex-ID
agm005491209
Elements
5
Sites
8
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
151.40
ų
Cell a
4.0787
Å
Cell b
4.0787
Å
Cell c
9.1011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYFe2(AsO)2
La
1.00 · 12.5%
Y
1.00 · 12.5%
Fe
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-1.7716
eV/atom
Corrected total energy
-61.7041
eV
Raw total energy
-54.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7071
Total magnetisation
7.5982
μB

Additional Information

Prototype ID

ABC2D2E2_6_spg99

Decomposition

LaAs FeAs La4As3O4 Y2O3 Fe

Computed at

2023-03-19 02:55:18.963396

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: agm005491209).

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 agm005491209
data_agm005491209
_cell_length_a     4.07866
_cell_length_b     4.07866
_cell_length_c     9.10108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.40069
_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 0.00000 0.00000 0.12782 1.00000
  Y1 Y 0.50000 0.50000 0.87923 1.00000
  Fe1 Fe 0.50000 0.00000 0.50373 1.00000
  Fe2 Fe 0.00000 0.50000 0.50373 1.00000
  As1 As 0.50000 0.50000 0.32364 1.00000
  As2 As 0.00000 0.00000 0.67987 1.00000
  O1 O 0.50000 0.00000 0.99099 1.00000
  O2 O 0.00000 0.50000 0.99099 1.00000
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