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Fe2(CO3)3

Alexandria ALEX

Alex-ID: agm005226709 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Fe2(CO3)3
Alex-ID
agm005226709
Elements
3
Sites
28
Space group
R3 (#146)
Crystal system
trigonal
Volume
346.59
ų
Cell a
7.6359
Å
Cell b
7.6359
Å
Cell c
7.6359
Å
α angle
109.16
°
β angle
109.16
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2(CO3)3
Fe
4.00 · 14.3%
C
6.00 · 21.4%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.7588
eV/atom
Corrected total energy
-227.6873
eV
Raw total energy
-204.1141
eV

Electronic Structure

Indirect band gap
1.8583
eV
Direct band gap
1.8734
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9646
μB

Additional Information

Prototype ID

A2B3C9_84_spg1

Decomposition

Fe2O3 CO2

Computed at

2023-05-11 04:08:57.751308

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: agm005226709).

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 agm005226709
data_agm005226709
_cell_length_a     7.63590
_cell_length_b     7.63590
_cell_length_c     7.63590
_cell_angle_alpha  109.16323
_cell_angle_beta   109.16323
_cell_angle_gamma  109.16323
_cell_volume       346.58885
_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
  Fe1 Fe 0.04255 0.54082 0.16921 1.00000
  Fe2 Fe 0.16921 0.04255 0.54082 1.00000
  Fe3 Fe 0.45651 0.45651 0.45651 1.00000
  Fe4 Fe 0.54082 0.16921 0.04255 1.00000
  C1 C 0.17628 0.25704 0.94341 1.00000
  C2 C 0.25704 0.94341 0.17628 1.00000
  C3 C 0.40911 0.80450 0.60338 1.00000
  C4 C 0.60338 0.40911 0.80450 1.00000
  C5 C 0.80450 0.60338 0.40911 1.00000
  C6 C 0.94341 0.17628 0.25704 1.00000
  O1 O 0.07748 0.36311 0.94937 1.00000
  O2 O 0.08480 0.77219 0.10258 1.00000
  O3 O 0.10258 0.08480 0.77219 1.00000
  O4 O 0.10867 0.35403 0.31695 1.00000
  O5 O 0.39989 0.97296 0.71022 1.00000
  O6 O 0.34522 0.73716 0.40189 1.00000
  O7 O 0.47694 0.70718 0.68985 1.00000
  O8 O 0.36311 0.94937 0.07748 1.00000
  O9 O 0.40189 0.34522 0.73716 1.00000
  O10 O 0.35403 0.31695 0.10867 1.00000
  O11 O 0.31695 0.10867 0.35403 1.00000
  O12 O 0.71022 0.39989 0.97296 1.00000
  O13 O 0.70718 0.68985 0.47694 1.00000
  O14 O 0.68985 0.47694 0.70718 1.00000
  O15 O 0.73716 0.40189 0.34522 1.00000
  O16 O 0.97296 0.71022 0.39989 1.00000
  O17 O 0.94937 0.07748 0.36311 1.00000
  O18 O 0.77219 0.10258 0.08480 1.00000
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