material

V2CuO6

ID:

mp-741706

DOI:

10.17188/1287956


Tags: High pressure experimental phase Copper divanadium oxide

Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.994 eV

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

Energy Above Hull / Atom
0.010 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
4.15 g/cm3

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

Decomposes To
V2Cu2O7 + V2O5
Band Gap
0.202 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.004 215.0
LiTaO3 (mp-3666) <1 0 0> <1 -1 0> 0.007 290.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.009 184.9
GaN (mp-804) <1 1 0> <1 -1 -1> 0.010 117.4
CdWO4 (mp-19387) <0 1 1> <1 -1 0> 0.011 161.5
SiC (mp-11714) <1 1 0> <0 1 -1> 0.013 216.6
Mg (mp-153) <1 0 0> <1 1 0> 0.013 133.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.016 133.0
CdSe (mp-2691) <1 1 0> <0 1 -1> 0.016 216.6
BN (mp-984) <1 1 0> <1 -1 -1> 0.018 234.9
C (mp-66) <1 1 0> <0 1 -1> 0.019 72.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.020 100.9
Ga2O3 (mp-886) <1 1 0> <1 1 -1> 0.020 219.3
GaSb (mp-1156) <1 1 0> <0 1 -1> 0.021 216.6
WS2 (mp-224) <1 1 0> <0 1 0> 0.023 237.0
TiO2 (mp-2657) <1 1 1> <0 1 -1> 0.024 144.4
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.024 213.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.025 214.8
ZnTe (mp-2176) <1 1 0> <0 1 -1> 0.025 216.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.027 151.3
PbSe (mp-2201) <1 1 0> <0 1 -1> 0.029 216.6
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.030 133.3
InAs (mp-20305) <1 1 0> <0 1 -1> 0.030 216.6
C (mp-48) <0 0 1> <0 1 1> 0.030 99.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.030 184.9
C (mp-48) <1 1 1> <1 -1 -1> 0.033 234.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.034 213.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.035 151.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.039 184.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.042 184.9
AlN (mp-661) <1 1 0> <0 1 0> 0.043 189.6
LiGaO2 (mp-5854) <1 0 0> <1 1 -1> 0.043 175.4
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.045 213.3
AlN (mp-661) <0 0 1> <1 0 1> 0.046 179.1
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.046 143.3
ZnO (mp-2133) <1 0 0> <1 -1 0> 0.047 258.4
SiC (mp-11714) <1 0 0> <0 1 -1> 0.048 216.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.049 134.5
BN (mp-984) <1 0 0> <0 0 1> 0.053 117.7
GaN (mp-804) <1 0 1> <1 0 -1> 0.053 136.6
BaTiO3 (mp-5986) <1 1 1> <1 -1 1> 0.055 200.7
AlN (mp-661) <1 0 0> <1 0 1> 0.058 143.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.059 184.9
Fe2O3 (mp-24972) <1 0 0> <1 -1 0> 0.059 290.7
LiTaO3 (mp-3666) <1 0 1> <1 -1 0> 0.060 226.1
GaN (mp-804) <1 0 0> <1 1 0> 0.061 133.0
Al2O3 (mp-1143) <1 0 0> <0 1 -1> 0.062 192.5
TiO2 (mp-2657) <1 1 0> <0 1 -1> 0.062 96.2
C (mp-48) <1 1 0> <0 1 -1> 0.064 168.4
SiC (mp-11714) <1 1 1> <0 1 -1> 0.065 216.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 28 59 4 -23 -26
28 64 15 -16 -1 -19
59 15 184 -4 -21 -4
4 -16 -4 21 4 -0
-23 -1 -21 4 35 -5
-26 -19 -4 -0 -5 29
Compliance Tensor Sij (10-12Pa-1)
17.3 -4.8 -3.7 -9.1 11.4 13.2
-4.8 27.1 -0.2 22.5 -3.1 13
-3.7 -0.2 6.8 1.5 1.3 -2.2
-9.1 22.5 1.5 68.3 -10.7 6.1
11.4 -3.1 1.3 -10.7 39.3 14.4
13.2 13 -2.2 6.1 14.4 56
Shear Modulus GV
35 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
4.56
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YSn(WO4)2 (mvc-16320) 0.6712 0.100 4
Ca2Ta2CuO8 (mvc-2427) 0.6099 0.127 4
Ca2Nb2CuO8 (mvc-89) 0.6677 0.115 4
Cu2Te2Br2O5 (mp-542807) 0.6932 0.023 4
Li2Mn2OF6 (mp-767006) 0.5407 0.094 4
AgF3 (mp-18536) 0.6924 0.000 2
Hg2W2O7 (mp-771222) 0.6170 0.042 3
CuTe2O5 (mp-27548) 0.5686 0.045 3
V2Te2O9 (mp-649905) 0.6382 0.014 3
LiCu2F7 (mp-760353) 0.6021 0.089 3
LiFeF5 (mp-776770) 0.6406 0.045 3
Li4NbTe2WO12 (mp-763988) 0.7245 0.073 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
-6.9167 eV
Corrected Energy
-69.8279 eV
-69.8279 eV = -62.2501 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28151
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper divanadium oxide

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)