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LiFe(CO3)2

Alexandria ALEX

Alex-ID: agm005246550 · Space group: P2_1 (#4)

Basic Information

Formula
LiFe(CO3)2
Alex-ID
agm005246550
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
237.92
ų
Cell a
7.8622
Å
Cell b
4.9345
Å
Cell c
6.7004
Å
α angle
66.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe(CO3)2
Li
2.00 · 10.0%
Fe
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-1.8828
eV/atom
Corrected total energy
-154.8024
eV
Raw total energy
-140.9089
eV

Electronic Structure

Indirect band gap
2.1826
eV
Direct band gap
2.1970
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9997
μB

Additional Information

Prototype ID

ABC2D6_208_spg4

Decomposition

LiFe(CO3)2

Computed at

2022-12-12 13:10:55.433599

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: agm005246550).

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 agm005246550
data_agm005246550
_cell_length_a     7.86216
_cell_length_b     4.93453
_cell_length_c     6.70039
_cell_angle_alpha  66.23997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.91582
_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 0.45438 0.48084 0.86338 1.00000
  Li2 Li 0.95438 0.51916 0.13662 1.00000
  Fe1 Fe 0.49853 0.74549 0.26460 1.00000
  Fe2 Fe 0.99853 0.25451 0.73540 1.00000
  C1 C 0.23817 0.47754 0.38893 1.00000
  C2 C 0.73817 0.52246 0.61107 1.00000
  C3 C 0.25597 0.95593 0.90152 1.00000
  C4 C 0.75597 0.04407 0.09848 1.00000
  O1 O 0.37093 0.34502 0.35990 1.00000
  O2 O 0.08920 0.34992 0.43509 1.00000
  O3 O 0.75642 0.24723 0.63791 1.00000
  O4 O 0.25642 0.75277 0.36209 1.00000
  O5 O 0.58920 0.65008 0.56491 1.00000
  O6 O 0.87093 0.65498 0.64010 1.00000
  O7 O 0.11194 0.83347 0.88877 1.00000
  O8 O 0.39530 0.80683 0.96013 1.00000
  O9 O 0.75125 0.75824 0.15386 1.00000
  O10 O 0.25125 0.24176 0.84614 1.00000
  O11 O 0.89530 0.19317 0.03987 1.00000
  O12 O 0.61194 0.16653 0.11123 1.00000
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