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HEAS Data Platform · Materials Science Database

LaFe2SbO6

Alexandria ALEX

Alex-ID: agm004952986 · Space group: P1 (#1)

Basic Information

Formula
LaFe2SbO6
Alex-ID
agm004952986
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.29
ų
Cell a
5.4728
Å
Cell b
5.4736
Å
Cell c
5.8334
Å
α angle
62.73
°
β angle
62.72
°
γ angle
60.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe2SbO6
La
1.00 · 10.0%
Fe
2.00 · 20.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-2.2141
eV/atom
Corrected total energy
-77.8658
eV
Raw total energy
-68.1860
eV

Electronic Structure

Indirect band gap
1.7051
eV
Direct band gap
1.7051
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9248
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

LaSbO4 FeO

Computed at

2022-07-29 21:58:15.517682

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: agm004952986).

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 agm004952986
data_agm004952986
_cell_length_a     5.47284
_cell_length_b     5.47362
_cell_length_c     5.83345
_cell_angle_alpha  62.73168
_cell_angle_beta   62.72239
_cell_angle_gamma  60.86152
_cell_volume       129.29473
_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 0.80977 0.79322 0.60408 1.00000
  Fe1 Fe 0.52124 0.52475 0.42187 1.00000
  Fe2 Fe 0.02094 0.00325 0.96826 1.00000
  Sb1 Sb 0.32131 0.32223 0.03707 1.00000
  O1 O 0.57826 0.25418 0.23632 1.00000
  O2 O 0.23477 0.94521 0.23326 1.00000
  O3 O 0.94256 0.60112 0.21899 1.00000
  O4 O 0.36984 0.70782 0.75230 1.00000
  O5 O 0.71089 0.15504 0.77107 1.00000
  O6 O 0.15201 0.35479 0.77198 1.00000
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