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Fe(CO3)2

Alexandria ALEX

Alex-ID: agm005686815 · Space group: C2/c (#15)

Basic Information

Formula
Fe(CO3)2
Alex-ID
agm005686815
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.24
ų
Cell a
6.2161
Å
Cell b
6.1205
Å
Cell c
6.1205
Å
α angle
89.33
°
β angle
71.82
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CO3)2
Fe
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-1.5591
eV/atom
Corrected total energy
-141.3825
eV
Raw total energy
-127.4890
eV

Electronic Structure

Indirect band gap
0.0139
eV
Direct band gap
0.0501
eV
DOS at Fermi level
8.1510
Total magnetisation
12.0234
μB

Additional Information

Prototype ID

AB2C6_1419_spg15

Decomposition

FeO4 Fe2O3 CO2

Computed at

2023-07-06 14:53:55.459585

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: agm005686815).

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 agm005686815
data_agm005686815
_cell_length_a     6.21613
_cell_length_b     6.12047
_cell_length_c     6.12047
_cell_angle_alpha  89.32953
_cell_angle_beta   71.81987
_cell_angle_gamma  71.81986
_cell_volume       209.24119
_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 0.25000 0.09006 0.90994 1.00000
  Fe2 Fe 0.75000 0.90994 0.09006 1.00000
  C1 C 0.28789 0.59260 0.87785 1.00000
  C2 C 0.21211 0.12215 0.40740 1.00000
  C3 C 0.71211 0.40740 0.12215 1.00000
  C4 C 0.78789 0.87785 0.59260 1.00000
  O1 O 0.48877 0.57547 0.73664 1.00000
  O2 O 0.01123 0.26336 0.42453 1.00000
  O3 O 0.51123 0.42453 0.26336 1.00000
  O4 O 0.98877 0.73664 0.57547 1.00000
  O5 O 0.72874 0.94216 0.41253 1.00000
  O6 O 0.77126 0.58747 0.05784 1.00000
  O7 O 0.27126 0.05784 0.58747 1.00000
  O8 O 0.22874 0.41253 0.94216 1.00000
  O9 O 0.13334 0.79925 0.97149 1.00000
  O10 O 0.36666 0.02851 0.20075 1.00000
  O11 O 0.86666 0.20075 0.02851 1.00000
  O12 O 0.63334 0.97149 0.79925 1.00000
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