material

FeCuO2

ID:

mp-505110

DOI:

10.17188/1262261


Tags: High pressure experimental phase Copper(I) ferrate(III)

Material Details

Final Magnetic Moment
9.971 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.448 eV

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

Energy Above Hull / Atom
0.001 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
FeCuO2
Band Gap
0.938 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 105.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 105.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 154.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 154.6
C (mp-66) <1 1 1> <0 0 1> 0.002 154.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.004 57.0
Mg (mp-153) <0 0 1> <0 0 1> 0.009 105.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.010 162.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.011 154.6
Si (mp-149) <1 1 1> <0 0 1> 0.013 154.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.013 183.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.015 122.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.015 57.0
BN (mp-984) <1 0 0> <0 0 1> 0.017 154.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.019 203.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.021 227.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.023 105.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.024 283.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.026 183.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.027 162.7
BN (mp-984) <1 0 1> <0 0 1> 0.031 219.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.035 203.4
Mg (mp-153) <1 1 1> <0 0 1> 0.043 211.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.043 177.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.045 203.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.046 203.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.048 203.4
Ge (mp-32) <1 1 1> <0 0 1> 0.048 57.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.049 130.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.052 252.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.057 113.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.059 32.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.062 333.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.064 105.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.064 105.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.066 183.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.067 195.3
CdS (mp-672) <1 0 0> <0 0 1> 0.069 203.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.072 154.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.073 203.4
GaN (mp-804) <1 1 1> <0 0 1> 0.073 276.7
C (mp-48) <1 1 1> <0 0 1> 0.077 170.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.081 162.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.087 227.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.088 81.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.095 162.7
Mg (mp-153) <1 1 0> <0 0 1> 0.096 146.5
CdS (mp-672) <0 0 1> <0 0 1> 0.098 105.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.099 203.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.100 318.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 70 105 0 0 -0
70 203 105 0 0 -0
105 105 422 0 0 -0
0 0 0 25 -0 0
0 0 0 -0 25 0
-0 -0 -0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
6 -1.5 -1.1 0 0 0
-1.5 6 -1.1 0 0 0
-1.1 -1.1 2.9 0 0 0
0 0 0 40.8 0 0
0 0 0 0 40.8 0
0 0 0 0 0 15
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
144 GPa
Elastic Anisotropy
2.41
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2BN2F (mp-10233) 0.7027 0.000 4
Ca2BHN2 (mp-24266) 0.7157 0.000 4
NaCNO (mp-546500) 0.5905 0.000 4
LiN3 (mp-2659) 0.6984 0.000 2
NaN3 (mp-22003) 0.6262 0.001 2
TaCuN2 (mp-8927) 0.0378 0.127 3
VCuO2 (mp-997180) 0.0596 0.122 3
GaCuO2 (mp-11019) 0.0458 0.000 3
GaCuO2 (mp-4280) 0.0454 0.000 3
FeCuO2 (mp-510281) 0.0951 0.000 3
LiMn3Al2(HO2)6 (mp-762526) 0.6318 0.023 5
LiMn3Al2(HO2)6 (mp-690617) 0.5543 0.000 5
LiMn3Al2(HO2)6 (mp-762521) 0.6668 0.022 5
LiMn3Al2(HO2)6 (mp-762476) 0.6433 0.022 5
LiMn3Al2(HO2)6 (mp-763680) 0.5438 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv Cu_pv
Final Energy/Atom
-6.0210 eV
Corrected Energy
-56.4431 eV
-56.4431 eV = -48.1679 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 66546
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) ferrate(III)

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)