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Li2CrFeO4

Alexandria ALEX

Alex-ID: agm005265769 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2CrFeO4
Alex-ID
agm005265769
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.44
ų
Cell a
5.1916
Å
Cell b
5.1290
Å
Cell c
5.8483
Å
α angle
106.55
°
β angle
90.02
°
γ angle
98.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CrFeO4
Li
4.00 · 25.0%
Cr
2.00 · 12.5%
Fe
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-2.1139
eV/atom
Corrected total energy
-117.3151
eV
Raw total energy
-102.2048
eV

Electronic Structure

Indirect band gap
0.7510
eV
Direct band gap
0.9743
eV
DOS at Fermi level
-0.1000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D4_70_spg1

Decomposition

Li2CrFeO4

Computed at

2023-05-07 03:48:26.221907

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: agm005265769).

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 agm005265769
data_agm005265769
_cell_length_a     5.19163
_cell_length_b     5.12905
_cell_length_c     5.84826
_cell_angle_alpha  106.55342
_cell_angle_beta   90.01601
_cell_angle_gamma  98.60256
_cell_volume       147.44331
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50037 0.99221 0.74299 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.49963 0.00779 0.25701 1.00000
  Cr1 Cr 0.25033 0.49986 0.87259 1.00000
  Cr2 Cr 0.74967 0.50014 0.12741 1.00000
  Fe1 Fe 0.75047 0.49970 0.62308 1.00000
  Fe2 Fe 0.24953 0.50030 0.37692 1.00000
  O1 O 0.88273 0.27941 0.81659 1.00000
  O2 O 0.61803 0.72167 0.92634 1.00000
  O3 O 0.36867 0.26948 0.56331 1.00000
  O4 O 0.13156 0.73230 0.68073 1.00000
  O5 O 0.86844 0.26770 0.31927 1.00000
  O6 O 0.63133 0.73052 0.43669 1.00000
  O7 O 0.38197 0.27833 0.07366 1.00000
  O8 O 0.11727 0.72059 0.18341 1.00000
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