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Fe9CoO10

Alexandria ALEX

Alex-ID: agm008317109 · Space group: P-1 (#2)

Basic Information

Formula
Fe9CoO10
Alex-ID
agm008317109
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.55
ų
Cell a
5.3891
Å
Cell b
6.1964
Å
Cell c
6.8873
Å
α angle
102.38
°
β angle
97.15
°
γ angle
106.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe9CoO10
Fe
9.00 · 45.0%
Co
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.6235
eV/atom
Corrected total energy
-165.3393
eV
Raw total energy
-131.8454
eV

Electronic Structure

Indirect band gap
1.3013
eV
Direct band gap
1.3198
eV
DOS at Fermi level
-0.0006
Total magnetisation
38.9211
μB

Additional Information

Prototype ID

AB9C10_9_spg2

Decomposition

CoO FeO

Computed at

2024-05-10 07:58:59.691348

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: agm008317109).

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 agm008317109
data_agm008317109
_cell_length_a     5.38908
_cell_length_b     6.19635
_cell_length_c     6.88728
_cell_angle_alpha  102.38165
_cell_angle_beta   97.14865
_cell_angle_gamma  106.16816
_cell_volume       211.55281
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.40000 0.80374 0.79718 1.00000
  Fe3 Fe 0.39871 0.30347 0.80175 1.00000
  Fe4 Fe 0.19809 0.39792 0.39699 1.00000
  Fe5 Fe 0.80191 0.60208 0.60301 1.00000
  Fe6 Fe 0.80174 0.10007 0.60257 1.00000
  Fe7 Fe 0.19826 0.89993 0.39743 1.00000
  Fe8 Fe 0.60129 0.69653 0.19825 1.00000
  Fe9 Fe 0.60000 0.19626 0.20282 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.69797 0.16832 0.91198 1.00000
  O2 O 0.11348 0.44425 0.69279 1.00000
  O3 O 0.71187 0.65811 0.89375 1.00000
  O4 O 0.08942 0.96060 0.70730 1.00000
  O5 O 0.51526 0.24260 0.49546 1.00000
  O6 O 0.48474 0.75740 0.50454 1.00000
  O7 O 0.28813 0.34189 0.10625 1.00000
  O8 O 0.88652 0.55575 0.30721 1.00000
  O9 O 0.91058 0.03940 0.29270 1.00000
  O10 O 0.30203 0.83168 0.08802 1.00000
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