material

FeCuO2

ID:

mp-510281

DOI:

10.17188/1262873


Tags: Delafossite Copper(I) iron(III) oxide Copper iron oxide Copper(II) iron(II) oxide

Material Details

Final Magnetic Moment
4.987 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.449 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.35 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.806 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.000 154.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 154.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 106.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 106.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.004 154.9
Si (mp-149) <1 1 1> <0 0 1> 0.006 154.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.006 154.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.007 57.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.007 212.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.010 163.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.013 106.0
BN (mp-984) <1 0 0> <0 0 1> 0.015 154.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.017 163.0
Mg (mp-153) <0 0 1> <0 0 1> 0.017 106.0
BN (mp-984) <1 0 1> <0 0 1> 0.020 220.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.022 203.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.026 228.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.031 203.8
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.032 203.8
Ge (mp-32) <1 1 1> <0 0 1> 0.033 57.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.040 114.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.042 32.6
Mg (mp-153) <1 1 1> <0 0 1> 0.043 211.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.043 203.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.046 106.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.046 277.1
SiC (mp-11714) <1 0 1> <1 0 1> 0.048 160.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.057 130.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.063 203.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.064 228.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.065 130.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.066 195.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.070 252.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.070 317.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.071 334.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.074 106.0
CdS (mp-672) <0 0 1> <0 0 1> 0.075 106.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.078 228.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.080 163.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.082 220.1
GaN (mp-804) <1 1 1> <0 0 1> 0.085 277.1
CdS (mp-672) <1 0 0> <0 0 1> 0.086 203.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.087 81.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.091 171.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.092 154.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.094 203.8
C (mp-48) <1 1 1> <0 0 1> 0.098 171.2
C (mp-66) <1 1 0> <0 0 1> 0.103 163.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.104 163.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 69 105 -0 -0 0
69 201 105 0 0 0
105 105 425 0 -0 0
-0 0 0 25 0 0
-0 0 -0 0 25 -0
0 0 0 0 -0 66
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.5 -1.1 0 0 0
-1.5 6.1 -1.1 0 0 0
-1.1 -1.1 2.9 0 0 0
0 0 0 40.6 0 0
0 0 0 0 40.6 0
0 0 0 0 0 15.2
Shear Modulus GV
60 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
2.40
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.43 -0.03 -0.19
-0.03 8.46 -0.11
-0.19 -0.11 7.75
Dielectric Tensor εij (total)
16.15 -0.26 -1.64
-0.26 16.43 -0.99
-1.64 -0.99 10.26
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.22
Polycrystalline dielectric constant εpoly
(total)
14.28
Refractive Index n
2.87
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv Cu_pv
Final Energy/Atom
-6.0227 eV
Corrected Energy
-28.2283 eV
-28.2283 eV = -24.0907 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24160
  • 246912
  • 246913
  • 31918
  • 98488
  • 92184
  • 27960
  • 246911

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)