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LiFeCO4

Alexandria ALEX

Alex-ID: agm005239772 · Space group: Ccc2 (#37)

Alexandria Database API

Basic Information

Formula
LiFeCO4
Alex-ID
agm005239772
Elements
4
Sites
28
Space group
Ccc2 (#37)
Crystal system
orthorhombic
Volume
367.45
ų
Cell a
8.3071
Å
Cell b
8.3071
Å
Cell c
6.1898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeCO4
Li
4.00 · 14.3%
Fe
4.00 · 14.3%
C
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.9185
eV/atom
Corrected total energy
-211.4518
eV
Raw total energy
-189.2832
eV

Electronic Structure

Indirect band gap
2.0141
eV
Direct band gap
2.0402
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9958
μB

Additional Information

Prototype ID

ABCD4_168_spg37

Decomposition

Fe2O3 LiFe(CO3)2 Li2CO3

Computed at

2023-05-11 14:39:04.431058

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: agm005239772).

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 agm005239772
data_agm005239772
_cell_length_a     8.30708
_cell_length_b     8.30708
_cell_length_c     6.18978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.65470
_cell_volume       367.45104
_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 0.98600 0.81317 0.49648 1.00000
  Li2 Li 0.81317 0.98600 0.99648 1.00000
  Li3 Li 0.18683 0.01400 0.99648 1.00000
  Li4 Li 0.01400 0.18683 0.49648 1.00000
  Fe1 Fe 0.72147 0.29452 0.23694 1.00000
  Fe2 Fe 0.70548 0.27853 0.73694 1.00000
  Fe3 Fe 0.29452 0.72147 0.73694 1.00000
  Fe4 Fe 0.27853 0.70548 0.23694 1.00000
  C1 C 0.84134 0.63934 0.97791 1.00000
  C2 C 0.36066 0.15866 0.47791 1.00000
  C3 C 0.63934 0.84134 0.47791 1.00000
  C4 C 0.15866 0.36066 0.97791 1.00000
  O1 O 0.90599 0.81368 0.96852 1.00000
  O2 O 0.82258 0.55784 0.16571 1.00000
  O3 O 0.79692 0.54172 0.79843 1.00000
  O4 O 0.82641 0.26600 0.48953 1.00000
  O5 O 0.73400 0.17359 0.98953 1.00000
  O6 O 0.81368 0.90599 0.46852 1.00000
  O7 O 0.45828 0.20308 0.29843 1.00000
  O8 O 0.44216 0.17742 0.66571 1.00000
  O9 O 0.55784 0.82258 0.66571 1.00000
  O10 O 0.54172 0.79692 0.29843 1.00000
  O11 O 0.18632 0.09401 0.46852 1.00000
  O12 O 0.26600 0.82641 0.98953 1.00000
  O13 O 0.17359 0.73400 0.48953 1.00000
  O14 O 0.20308 0.45828 0.79843 1.00000
  O15 O 0.17742 0.44216 0.16571 1.00000
  O16 O 0.09401 0.18632 0.96852 1.00000
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