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Sr2LiFeO3F

Alexandria ALEX

Alex-ID: agm005258804 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2LiFeO3F
Alex-ID
agm005258804
Elements
5
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.80
ų
Cell a
5.3297
Å
Cell b
3.7150
Å
Cell c
7.5224
Å
α angle
74.63
°
β angle
65.28
°
γ angle
88.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiFeO3F
Sr
2.00 · 25.0%
Li
1.00 · 12.5%
Fe
1.00 · 12.5%
O
3.00 · 37.5%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-2.6648
eV/atom
Corrected total energy
-51.3689
eV
Raw total energy
-46.5291
eV

Electronic Structure

Indirect band gap
2.1253
eV
Direct band gap
2.1479
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9510
μB

Additional Information

Prototype ID

ABCD2E3_52_spg1

Decomposition

Sr2FeO3 Li2FeO2 SrF2 SrO

Computed at

2024-10-15 20:52:28

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: agm005258804).

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 agm005258804
data_agm005258804
_cell_length_a     5.32968
_cell_length_b     3.71503
_cell_length_c     7.52244
_cell_angle_alpha  74.63222
_cell_angle_beta   65.28356
_cell_angle_gamma  88.68319
_cell_volume       129.80382
_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
  Sr1 Sr 0.53132 0.33384 0.28694 1.00000
  Sr2 Sr 0.47981 0.58045 0.76747 1.00000
  Li1 Li 0.10951 0.94671 0.14680 1.00000
  Fe1 Fe 0.92627 0.01800 0.89015 1.00000
  O1 O 0.99480 0.44988 0.01303 1.00000
  O2 O 0.50848 0.95550 0.04539 1.00000
  O3 O 0.27950 0.14398 0.65454 1.00000
  F1 F 0.78698 0.77164 0.39012 1.00000
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