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LiSc4(FeO3)4

Alexandria ALEX

Alex-ID: agm005273592 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiSc4(FeO3)4
Alex-ID
agm005273592
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.19
ų
Cell a
5.2881
Å
Cell b
5.2168
Å
Cell c
8.5800
Å
α angle
91.32
°
β angle
84.74
°
γ angle
93.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc4(FeO3)4
Li
1.00 · 4.8%
Sc
4.00 · 19.0%
Fe
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-2.7345
eV/atom
Corrected total energy
-178.0132
eV
Raw total energy
-158.6537
eV

Electronic Structure

Indirect band gap
0.6798
eV
Direct band gap
0.6984
eV
DOS at Fermi level
-0.1785
Total magnetisation
9.0020
μB

Additional Information

Prototype ID

AB4C4D12_42_spg1

Decomposition

Fe3O4 LiFeO2 Sc2O3

Computed at

2023-05-08 20:50:34.377815

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: agm005273592).

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 agm005273592
data_agm005273592
_cell_length_a     5.28812
_cell_length_b     5.21682
_cell_length_c     8.58002
_cell_angle_alpha  91.32154
_cell_angle_beta   84.74310
_cell_angle_gamma  93.63984
_cell_volume       235.19235
_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
  Li1 Li 0.69254 0.93843 0.07183 1.00000
  Sc1 Sc 0.97630 0.03163 0.70052 1.00000
  Sc2 Sc 0.54995 0.54246 0.80827 1.00000
  Sc3 Sc 0.49336 0.42963 0.21475 1.00000
  Sc4 Sc 0.00980 0.94457 0.30861 1.00000
  Fe1 Fe 0.99841 0.49415 0.00628 1.00000
  Fe2 Fe 0.00474 0.48686 0.50426 1.00000
  Fe3 Fe 0.30157 0.02632 0.93664 1.00000
  Fe4 Fe 0.50302 0.99212 0.50709 1.00000
  O1 O 0.82428 0.65651 0.18907 1.00000
  O2 O 0.82861 0.78591 0.52961 1.00000
  O3 O 0.86627 0.77064 0.87386 1.00000
  O4 O 0.74273 0.30923 0.63932 1.00000
  O5 O 0.65787 0.28773 0.97955 1.00000
  O6 O 0.66747 0.13417 0.30309 1.00000
  O7 O 0.36483 0.86752 0.73273 1.00000
  O8 O 0.35016 0.70562 0.03069 1.00000
  O9 O 0.26935 0.66722 0.37759 1.00000
  O10 O 0.16698 0.19323 0.12601 1.00000
  O11 O 0.17413 0.18408 0.48408 1.00000
  O12 O 0.19512 0.31445 0.82616 1.00000
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