Basic Information
Formula
FeCoO2
MP-ID
mp-1097012
Elements
3
Sites
8
Density
5.5692
g/cm³
Volume
87.53
ų
Cell a
2.9726
Å
Cell b
2.9726
Å
Cell c
11.4379
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.49 | 5.7190 | 4.4 | (0,0,0,2) |
| 31.28 | 2.8595 | 43.2 | (0,0,0,4) |
| 34.85 | 2.5743 | 1.2 | (1,0,-1,0) |
| 35.75 | 2.5115 | 84.7 | (1,0,-1,1) |
| 38.34 | 2.3475 | 100.0 | (1,0,-1,2) |
| 42.36 | 2.1335 | 7.6 | (1,0,-1,3) |
| 47.52 | 1.9132 | 7.0 | (1,0,-1,4) |
| 47.52 | 1.9132 | 3.5 | (1,-1,0,4) |
| 47.71 | 1.9063 | 1.4 | (0,0,0,6) |
| 53.59 | 1.7100 | 20.1 | (1,0,-1,5) |
| 60.43 | 1.5320 | 24.7 | (1,0,-1,6) |
| 60.43 | 1.5320 | 12.3 | (1,-1,0,6) |
| 62.49 | 1.4863 | 11.4 | (1,1,-2,0) |
| 62.49 | 1.4863 | 22.7 | (2,-1,-1,0) |
| 65.26 | 1.4297 | 5.8 | (0,0,0,8) |
| 67.95 | 1.3796 | 7.6 | (1,0,-1,7) |
| 67.95 | 1.3796 | 3.8 | (1,-1,0,7) |
| 71.54 | 1.3188 | 7.3 | (1,1,-2,4) |
| 71.54 | 1.3188 | 14.7 | (2,-1,-1,4) |
| 74.13 | 1.2791 | 5.1 | (2,0,-2,1) |
| 74.13 | 1.2791 | 2.6 | (2,-2,0,1) |
| 75.75 | 1.2558 | 7.9 | (2,0,-2,2) |
| 75.75 | 1.2558 | 4.0 | (2,-2,0,2) |
| 76.16 | 1.2499 | 1.6 | (1,0,-1,8) |
Energy Properties
Formation Energy/atom
-1.03756
eV/atom
Energy/atom
-7.41240
eV/atom
Energy above Hull
0.3473
eV/atom
Uncorrected Energy
-6.0954
eV/atom
Volume/atom
10.94
ų
c/a Ratio
3.8478
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.0011
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.159960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.269
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1097012
Reference Citation
The crystal structure and related material properties of FeCoO2 were obtained from the Materials Project database (MP-ID: mp-1097012, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_FeCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97258961
_cell_length_b 2.97258961
_cell_length_c 11.43794200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999123
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoO2
_chemical_formula_sum 'Fe2 Co2 O4'
_cell_volume 87.52829522
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.33333300 0.66666700 0.25000000 1.0
Co Co3 1 0.66666700 0.33333300 0.75000000 1.0
O O4 1 0.33333300 0.66666700 0.41118700 1.0
O O5 1 0.66666700 0.33333300 0.58881300 1.0
O O6 1 0.66666700 0.33333300 0.91118700 1.0
O O7 1 0.33333300 0.66666700 0.08881300 1.0
