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Li4CrFe3O8

Alexandria ALEX

Alex-ID: agm005227170 · Space group: P-1 (#2)

Basic Information

Formula
Li4CrFe3O8
Alex-ID
agm005227170
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.09
ų
Cell a
5.0308
Å
Cell b
5.0815
Å
Cell c
5.8041
Å
α angle
106.59
°
β angle
90.01
°
γ angle
99.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CrFe3O8
Li
4.00 · 25.0%
Cr
1.00 · 6.3%
Fe
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2602
eV/atom
Formation energy
-1.8857
eV/atom
Corrected total energy
-112.5032
eV
Raw total energy
-96.6729
eV

Electronic Structure

Indirect band gap
2.4648
eV
Direct band gap
2.5619
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0186
μB

Additional Information

Prototype ID

AB3C4D8_36_spg2

Decomposition

Li5Cr(Fe2O5)2 Li2CrFeO4

Computed at

2022-12-12 11:10:00.390885

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: agm005227170).

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 agm005227170
data_agm005227170
_cell_length_a     5.03078
_cell_length_b     5.08147
_cell_length_c     5.80412
_cell_angle_alpha  106.58535
_cell_angle_beta   90.00666
_cell_angle_gamma  99.47160
_cell_volume       140.08911
_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 0.25451 0.50101 0.37382 1.00000
  Li2 Li 0.75051 0.49572 0.12278 1.00000
  Li3 Li 0.24949 0.50428 0.87722 1.00000
  Li4 Li 0.74549 0.49899 0.62618 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50030 0.00030 0.24876 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.49970 0.99970 0.75124 1.00000
  O1 O 0.13242 0.77688 0.19001 1.00000
  O2 O 0.86857 0.22409 0.30176 1.00000
  O3 O 0.63081 0.78016 0.94526 1.00000
  O4 O 0.36919 0.21984 0.05474 1.00000
  O5 O 0.13143 0.77591 0.69824 1.00000
  O6 O 0.86758 0.22312 0.80999 1.00000
  O7 O 0.62383 0.77643 0.44395 1.00000
  O8 O 0.37617 0.22357 0.55605 1.00000
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