LiFe2(CO3)3

Alexandria ALEX

Alex-ID: agm005283677 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiFe2(CO3)3

Alex-ID

agm005283677

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

350.63

Å³

Cell a

7.5808

Cell b

7.5854

Cell c

7.6626

α angle

111.21

β angle

106.13

γ angle

108.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiFe2(CO3)3

2.00 · 6.7%

4.00 · 13.3%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0646

eV/atom

Formation energy

-1.8662

eV/atom

Corrected total energy

-238.2560

Raw total energy

-214.6827

Electronic Structure

Indirect band gap

1.5138

Direct band gap

1.5157

DOS at Fermi level

-0.0002

Total magnetisation

18.0036

μB

Additional Information

Prototype ID

AB2C3D9_76_spg1

Decomposition

LiFe(CO3)2 FeCO3

Computed at

2023-05-14 07:58:06.353154

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: agm005283677).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005283677
data_agm005283677
_cell_length_a     7.58075
_cell_length_b     7.58537
_cell_length_c     7.66261
_cell_angle_alpha  111.21254
_cell_angle_beta   106.12516
_cell_angle_gamma  108.07996
_cell_volume       350.63459
_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 0.33852 0.62026 0.88797 1.00000
  Li2 Li 0.81338 0.84223 0.79962 1.00000
  Fe1 Fe 0.03945 0.54537 0.16062 1.00000
  Fe2 Fe 0.15512 0.05219 0.54181 1.00000
  Fe3 Fe 0.44089 0.43709 0.43699 1.00000
  Fe4 Fe 0.54488 0.16136 0.03116 1.00000
  C1 C 0.18273 0.25887 0.94743 1.00000
  C2 C 0.27037 0.94257 0.17884 1.00000
  C3 C 0.37223 0.79396 0.59571 1.00000
  C4 C 0.60833 0.42388 0.82103 1.00000
  C5 C 0.79558 0.59788 0.40012 1.00000
  C6 C 0.92486 0.15944 0.22638 1.00000
  O1 O 0.14728 0.42174 0.96449 1.00000
  O2 O 0.09099 0.77914 0.09308 1.00000
  O3 O 0.05914 0.07354 0.79215 1.00000
  O4 O 0.07294 0.33839 0.27277 1.00000
  O5 O 0.37533 0.97221 0.71211 1.00000
  O6 O 0.32913 0.73562 0.40254 1.00000
  O7 O 0.41531 0.68030 0.67372 1.00000
  O8 O 0.38749 0.93161 0.08299 1.00000
  O9 O 0.41470 0.36508 0.77851 1.00000
  O10 O 0.35060 0.29375 0.09113 1.00000
  O11 O 0.32516 0.10728 0.35153 1.00000
  O12 O 0.71678 0.38589 0.96163 1.00000
  O13 O 0.71003 0.69462 0.49010 1.00000
  O14 O 0.69380 0.51404 0.73568 1.00000
  O15 O 0.72191 0.39206 0.32719 1.00000
  O16 O 0.95689 0.69961 0.38137 1.00000
  O17 O 0.93559 0.08063 0.34578 1.00000
  O18 O 0.76124 0.05864 0.04298 1.00000

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