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Fe5Co3O16

Alexandria ALEX

Alex-ID: agm005264836 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Fe5Co3O16
Alex-ID
agm005264836
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
253.88
ų
Cell a
5.7060
Å
Cell b
5.7060
Å
Cell c
9.0397
Å
α angle
88.76
°
β angle
88.76
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Co3O16
Fe
5.00 · 20.8%
Co
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-1.2363
eV/atom
Corrected total energy
-172.6882
eV
Raw total energy
-142.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
11.0271
Total magnetisation
-12.9729
μB

Additional Information

Prototype ID

A3B5C16_9_spg8

Decomposition

Fe2O3 CoO8 Co3O4

Computed at

2023-05-09 21:51:51.349063

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: agm005264836).

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 agm005264836
data_agm005264836
_cell_length_a     5.70599
_cell_length_b     5.70599
_cell_length_c     9.03975
_cell_angle_alpha  88.75775
_cell_angle_beta   88.75775
_cell_angle_gamma  59.64234
_cell_volume       253.88499
_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 0.66403 0.66403 0.50564 1.00000
  Fe2 Fe 0.83381 0.83381 0.78567 1.00000
  Fe3 Fe 0.33085 0.33085 0.00813 1.00000
  Fe4 Fe 0.16827 0.66540 0.28778 1.00000
  Fe5 Fe 0.66540 0.16827 0.28778 1.00000
  Co1 Co 0.33597 0.83403 0.78995 1.00000
  Co2 Co 0.83403 0.33597 0.78995 1.00000
  Co3 Co 0.16703 0.16703 0.29016 1.00000
  O1 O 0.32341 0.84173 0.39446 1.00000
  O2 O 0.52115 0.52115 0.67354 1.00000
  O3 O 0.66360 0.66360 0.89738 1.00000
  O4 O 0.00591 0.00591 0.68250 1.00000
  O5 O 0.00453 0.00453 0.18304 1.00000
  O6 O 0.84173 0.32341 0.39446 1.00000
  O7 O 0.51117 0.96357 0.66758 1.00000
  O8 O 0.96357 0.51117 0.66758 1.00000
  O9 O 0.15940 0.15940 0.89444 1.00000
  O10 O 0.83809 0.83809 0.39984 1.00000
  O11 O 0.03942 0.47619 0.16780 1.00000
  O12 O 0.47619 0.03942 0.16780 1.00000
  O13 O 0.32891 0.32891 0.39672 1.00000
  O14 O 0.16713 0.67402 0.89539 1.00000
  O15 O 0.48139 0.48139 0.16411 1.00000
  O16 O 0.67402 0.16713 0.89539 1.00000
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