material

VCuO3

ID:

mp-504580

DOI:

10.17188/1261810


Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-1.796 eV

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

Energy Above Hull / Atom
0.069 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
5.24 g/cm3

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

Decomposes To
VO2 + CuO
Band Gap
0.690 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 19046 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 259.8
C (mp-48) <0 0 1> <0 0 1> 0.001 194.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 281.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.007 281.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.014 368.1
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.016 223.6
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.022 223.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.028 281.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.029 250.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.030 285.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.031 285.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.032 281.5
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.032 223.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.039 21.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.053 213.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.058 65.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.060 194.9
BN (mp-984) <0 0 1> <0 0 1> 0.061 21.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.062 194.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.066 285.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.068 259.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.070 86.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.070 194.9
Ge (mp-32) <1 1 0> <1 0 0> 0.071 142.6
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.071 151.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.075 259.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.075 281.5
AlN (mp-661) <1 0 0> <1 0 0> 0.078 142.6
InAs (mp-20305) <1 1 0> <1 0 0> 0.080 213.9
AlN (mp-661) <0 0 1> <0 0 1> 0.081 259.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.081 303.1
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.082 250.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.084 285.2
Al (mp-134) <1 1 0> <0 0 1> 0.085 346.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.089 108.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.092 213.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.099 346.4
Ni (mp-23) <1 1 0> <0 0 1> 0.101 86.6
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.108 223.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.114 213.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.118 281.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.118 298.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.119 71.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.119 151.6
C (mp-66) <1 1 0> <1 0 0> 0.121 71.3
BN (mp-984) <1 0 1> <0 0 1> 0.122 238.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.125 142.6
AlN (mp-661) <1 1 0> <1 0 0> 0.132 213.9
GaN (mp-804) <1 1 1> <0 0 1> 0.137 216.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 133 82 15 -11 0
133 260 82 -15 11 0
82 82 174 0 0 0
15 -15 0 8 0 11
-11 11 0 0 8 15
0 0 0 11 15 64
Compliance Tensor Sij (10-12Pa-1)
17.7 -14.5 -1.5 -65.4 48.4 0
-14.5 17.7 -1.5 65.4 -48.4 0
-1.5 -1.5 7.2 0 0 0
-65.4 65.4 0 544.7 0 -96.8
48.4 -48.4 0 0 544.7 -130.8
0 0 0 -96.8 -130.8 64.3
Shear Modulus GV
42 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
47.14
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiMnO3 (mp-819025) 0.1643 0.000 3
LiNbO3 (mp-1078377) 0.1582 0.021 3
TiZnO3 (mp-1078470) 0.2485 0.055 3
TiMnO3 (mp-19082) 0.1562 0.000 3
TiZnO3 (mp-14142) 0.1991 0.028 3
Li3MnNb4O12 (mp-782651) 0.3883 0.032 4
Li3Nb4NiO12 (mp-772009) 0.3877 0.080 4
Li3Nb4FeO12 (mp-771984) 0.3766 0.051 4
Li13Nb14ZnO42 (mp-768142) 0.3388 0.008 4
LiCoOF2 (mp-849507) 0.3494 0.151 4
Y2O3 (mp-754759) 0.5057 0.051 2
Cr3N2 (mp-1014444) 0.4736 0.152 2
Zn3N2 (mp-9460) 0.4807 0.000 2
Ga2O3 (mp-1243) 0.5010 0.030 2
In2O3 (mp-22323) 0.5017 0.029 2
Li4NbTe2WO12 (mp-763988) 0.6660 0.075 5
Li4Fe2TeWO12 (mp-768021) 0.5291 0.085 5
Li4Cr2TeWO12 (mp-775566) 0.5928 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.5872 0.058 5
Li4V2CrTeO12 (mp-775632) 0.6671 0.104 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
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv Cu_pv O
Final Energy/Atom
-6.6493 eV
Corrected Energy
-74.0152 eV
Uncorrected energy = -66.4932 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV Corrected energy = -74.0152 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 19046
Submitted by
User remarks:
  • Copper(I) vanadium oxide - II

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)