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Fe2CoO4

Alexandria ALEX

Alex-ID: agm005262087 · Space group: Imma (#74)

Basic Information

Formula
Fe2CoO4
Alex-ID
agm005262087
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
153.11
ų
Cell a
5.9798
Å
Cell b
5.9798
Å
Cell c
5.9798
Å
α angle
119.52
°
β angle
118.76
°
γ angle
91.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoO4
Fe
4.00 · 28.6%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-1.5538
eV/atom
Corrected total energy
-109.5176
eV
Raw total energy
-89.2193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1017
eV
DOS at Fermi level
3.2395
Total magnetisation
21.9718
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Fe2O3 CoO

Computed at

2023-05-06 19:07:33.004045

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: agm005262087).

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 agm005262087
data_agm005262087
_cell_length_a     5.97983
_cell_length_b     5.97983
_cell_length_c     5.97983
_cell_angle_alpha  119.51921
_cell_angle_beta   118.75517
_cell_angle_gamma  91.50228
_cell_volume       153.10654
_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 0.61618 0.86618 0.75000 1.00000
  Fe2 Fe 0.38382 0.13382 0.25000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  O1 O 0.25193 0.26284 0.51091 1.00000
  O2 O 0.77719 0.26706 0.51013 1.00000
  O3 O 0.25193 0.74102 0.98909 1.00000
  O4 O 0.25693 0.26706 0.98987 1.00000
  O5 O 0.74307 0.73294 0.01013 1.00000
  O6 O 0.74807 0.25898 0.01091 1.00000
  O7 O 0.22281 0.73294 0.48987 1.00000
  O8 O 0.74807 0.73716 0.48909 1.00000
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