Navigation

HEAS Data Platform · Materials Science Database

Li5Cr2Fe3O10

Alexandria ALEX

Alex-ID: agm003225366 · Space group: P-1 (#2)

Basic Information

Formula
Li5Cr2Fe3O10
Alex-ID
agm003225366
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.99
ų
Cell a
5.1325
Å
Cell b
5.1411
Å
Cell c
7.9040
Å
α angle
71.58
°
β angle
71.44
°
γ angle
80.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cr2Fe3O10
Li
5.00 · 25.0%
Cr
2.00 · 10.0%
Fe
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-2.1584
eV/atom
Corrected total energy
-146.9542
eV
Raw total energy
-127.7063
eV

Electronic Structure

Indirect band gap
1.0308
eV
Direct band gap
1.1428
eV
DOS at Fermi level
-0.0208
Total magnetisation
21.0000
μB

Additional Information

Prototype ID

A2B3C5D10_1_spg2

Decomposition

Li5Cr(Fe2O5)2 Li2CrFeO4

Computed at

2021-12-07 21:01:26.455609

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: agm003225366).

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 agm003225366
data_agm003225366
_cell_length_a     5.13250
_cell_length_b     5.14108
_cell_length_c     7.90398
_cell_angle_alpha  71.58055
_cell_angle_beta   71.43952
_cell_angle_gamma  80.08063
_cell_volume       186.98569
_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 0.49620 0.78387 0.41794 1.00000
  Li2 Li 0.51877 0.61597 0.76908 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.48123 0.38403 0.23092 1.00000
  Li5 Li 0.50380 0.21613 0.58206 1.00000
  Cr1 Cr 0.00680 0.90320 0.69075 1.00000
  Cr2 Cr 0.99320 0.09680 0.30925 1.00000
  Fe1 Fe 0.00489 0.31291 0.88692 1.00000
  Fe2 Fe 0.99511 0.68709 0.11308 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  O1 O 0.23973 0.95150 0.85961 1.00000
  O2 O 0.77144 0.86572 0.54514 1.00000
  O3 O 0.76854 0.66640 0.94135 1.00000
  O4 O 0.24929 0.76922 0.23231 1.00000
  O5 O 0.23327 0.55075 0.66388 1.00000
  O6 O 0.76673 0.44925 0.33612 1.00000
  O7 O 0.75071 0.23078 0.76769 1.00000
  O8 O 0.23146 0.33360 0.05865 1.00000
  O9 O 0.22856 0.13428 0.45486 1.00000
  O10 O 0.76027 0.04850 0.14039 1.00000
Get direct link