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Li2Fe2(CO3)3

Alexandria ALEX

Alex-ID: agm005256526 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li2Fe2(CO3)3
Alex-ID
agm005256526
Elements
4
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
176.44
ų
Cell a
6.0745
Å
Cell b
6.0745
Å
Cell c
5.0173
Å
α angle
86.76
°
β angle
86.76
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe2(CO3)3
Li
2.00 · 12.5%
Fe
2.00 · 12.5%
C
3.00 · 18.8%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-1.9054
eV/atom
Corrected total energy
-123.5345
eV
Raw total energy
-111.7478
eV

Electronic Structure

Indirect band gap
3.4652
eV
Direct band gap
3.7017
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0392
μB

Additional Information

Prototype ID

A2B2C3D9_18_spg8

Decomposition

FeCO3 Li2CO3

Computed at

2023-05-07 04:14:37.494858

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: agm005256526).

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 agm005256526
data_agm005256526
_cell_length_a     6.07452
_cell_length_b     6.07452
_cell_length_c     5.01730
_cell_angle_alpha  86.76232
_cell_angle_beta   86.76232
_cell_angle_gamma  106.79976
_cell_volume       176.43902
_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 0.27177 0.87125 0.55975 1.00000
  Li2 Li 0.87125 0.27177 0.55975 1.00000
  Fe1 Fe 0.07668 0.07668 0.06010 1.00000
  Fe2 Fe 0.40639 0.40639 0.48922 1.00000
  C1 C 0.12661 0.52949 0.99014 1.00000
  C2 C 0.52949 0.12661 0.99014 1.00000
  C3 C 0.75293 0.75293 0.48157 1.00000
  O1 O 0.11271 0.73342 0.95794 1.00000
  O2 O 0.73342 0.11271 0.95794 1.00000
  O3 O 0.13146 0.42200 0.22339 1.00000
  O4 O 0.42200 0.13146 0.22339 1.00000
  O5 O 0.54456 0.76904 0.49170 1.00000
  O6 O 0.93383 0.93383 0.45843 1.00000
  O7 O 0.76904 0.54456 0.49170 1.00000
  O8 O 0.13358 0.40761 0.78242 1.00000
  O9 O 0.40761 0.13358 0.78242 1.00000
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