Navigation

HEAS Data Platform · Materials Science Database

KFe3(CO3)4

Alexandria ALEX

Alex-ID: agm004707887 · Space group: R32 (#155)

Basic Information

Formula
KFe3(CO3)4
Alex-ID
agm004707887
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
224.55
ų
Cell a
6.2457
Å
Cell b
6.2457
Å
Cell c
6.2457
Å
α angle
102.11
°
β angle
102.11
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe3(CO3)4
K
1.00 · 5.0%
Fe
3.00 · 15.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-1.8705
eV/atom
Corrected total energy
-160.2942
eV
Raw total energy
-143.6677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6044
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C4D12_100_spg155

Decomposition

KFe(CO3)2 FeCO3

Computed at

2022-07-03 11:48:11.503065

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: agm004707887).

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 agm004707887
data_agm004707887
_cell_length_a     6.24568
_cell_length_b     6.24568
_cell_length_c     6.24568
_cell_angle_alpha  102.11150
_cell_angle_beta   102.11150
_cell_angle_gamma  102.11150
_cell_volume       224.54910
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.54450 0.45550 0.00000 1.00000
  Fe2 Fe 0.45550 0.00000 0.54450 1.00000
  Fe3 Fe 0.00000 0.54450 0.45550 1.00000
  C1 C 0.95512 0.04488 0.50000 1.00000
  C2 C 0.04488 0.50000 0.95512 1.00000
  C3 C 0.50000 0.95512 0.04488 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.36612 0.63388 1.00000
  O2 O 0.90814 0.50000 0.09186 1.00000
  O3 O 0.09186 0.90814 0.50000 1.00000
  O4 O 0.50000 0.09186 0.90814 1.00000
  O5 O 0.41029 0.99607 0.21023 1.00000
  O6 O 0.21023 0.41029 0.99607 1.00000
  O7 O 0.99607 0.21023 0.41029 1.00000
  O8 O 0.58971 0.78977 0.00393 1.00000
  O9 O 0.00393 0.58971 0.78977 1.00000
  O10 O 0.78977 0.00393 0.58971 1.00000
  O11 O 0.63388 0.50000 0.36612 1.00000
  O12 O 0.36612 0.63388 0.50000 1.00000
Get direct link