Navigation

HEAS Data Platform · Materials Science Database

Fe3Ag(CO3)4

Alexandria ALEX

Alex-ID: agm004707698 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Fe3Ag(CO3)4
Alex-ID
agm004707698
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
217.32
ų
Cell a
6.1962
Å
Cell b
6.1962
Å
Cell c
6.1962
Å
α angle
102.67
°
β angle
102.67
°
γ angle
102.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ag(CO3)4
Fe
3.00 · 15.0%
Ag
1.00 · 5.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.7015
eV/atom
Corrected total energy
-158.6638
eV
Raw total energy
-142.0373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1688
Total magnetisation
13.0252
μB

Additional Information

Prototype ID

AB3C4D12_100_spg155

Decomposition

FeAg(CO3)2 FeCO3

Computed at

2022-07-03 11:22:03.311025

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: agm004707698).

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 agm004707698
data_agm004707698
_cell_length_a     6.19621
_cell_length_b     6.19621
_cell_length_c     6.19621
_cell_angle_alpha  102.67108
_cell_angle_beta   102.67108
_cell_angle_gamma  102.67108
_cell_volume       217.32111
_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 0.54204 0.45796 0.00000 1.00000
  Fe2 Fe 0.45796 0.00000 0.54204 1.00000
  Fe3 Fe 0.00000 0.54204 0.45796 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  C1 C 0.95726 0.04274 0.50000 1.00000
  C2 C 0.04274 0.50000 0.95726 1.00000
  C3 C 0.50000 0.95726 0.04274 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.36597 0.63403 1.00000
  O2 O 0.90688 0.50000 0.09312 1.00000
  O3 O 0.09312 0.90688 0.50000 1.00000
  O4 O 0.50000 0.09312 0.90688 1.00000
  O5 O 0.39253 0.98455 0.19805 1.00000
  O6 O 0.19805 0.39253 0.98455 1.00000
  O7 O 0.98455 0.19805 0.39253 1.00000
  O8 O 0.60747 0.80195 0.01545 1.00000
  O9 O 0.01545 0.60747 0.80195 1.00000
  O10 O 0.80195 0.01545 0.60747 1.00000
  O11 O 0.63403 0.50000 0.36597 1.00000
  O12 O 0.36597 0.63403 0.50000 1.00000
Get direct link