material

MgV2O5

ID:

mp-19003

DOI:

10.17188/1193791


Tags: Magnesium divanadate Magnesium divanadate(IV) High pressure experimental phase

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.644 eV

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

Energy Above Hull / Atom
0.026 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
3.22 g/cm3

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

Decomposes To
VO2 + MgVO3
Band Gap
2.302 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
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]
Au (mp-81) <1 0 0> <0 1 0> 0.001 208.9
Au (mp-81) <1 1 1> <1 0 1> 0.007 120.2
Ag (mp-124) <1 1 1> <1 0 1> 0.008 120.2
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.014 167.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.015 250.6
Ag (mp-124) <1 0 0> <0 1 0> 0.016 208.9
GaN (mp-804) <1 0 1> <0 1 0> 0.021 208.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.041 189.8
C (mp-48) <0 0 1> <0 0 1> 0.057 303.6
C (mp-66) <1 1 0> <1 1 1> 0.059 127.3
GaN (mp-804) <1 1 1> <1 1 0> 0.062 121.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.062 121.5
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.065 334.2
Mg (mp-153) <1 0 1> <0 1 0> 0.066 208.9
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.066 334.2
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.067 83.5
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.070 208.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.072 265.7
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.074 282.2
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.082 125.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.097 113.9
Ni (mp-23) <1 1 0> <0 0 1> 0.102 227.7
AlN (mp-661) <1 0 0> <0 0 1> 0.103 189.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.105 341.6
Mg (mp-153) <1 1 0> <0 1 0> 0.111 292.4
Cu (mp-30) <1 1 1> <0 1 0> 0.120 250.6
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.125 225.7
AlN (mp-661) <1 1 0> <0 0 1> 0.126 303.6
ZnO (mp-2133) <1 1 1> <0 1 0> 0.129 125.3
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.137 125.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.144 243.0
Mg (mp-153) <1 1 1> <1 1 0> 0.154 121.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.166 208.9
AlN (mp-661) <0 0 1> <0 0 1> 0.167 341.6
BN (mp-984) <1 0 1> <0 0 1> 0.171 265.7
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.172 83.5
Ni (mp-23) <1 0 0> <0 1 0> 0.177 125.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.187 292.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.192 151.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.201 189.8
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.202 282.2
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.203 208.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.205 265.7
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.205 121.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.206 265.7
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.207 225.7
GaP (mp-2490) <1 0 0> <1 1 0> 0.207 121.5
InP (mp-20351) <1 0 0> <0 1 0> 0.209 208.9
C (mp-66) <1 0 0> <0 1 0> 0.216 125.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.218 265.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 51 71 0 0 0
51 157 98 0 0 0
71 98 179 0 0 0
0 0 0 81 0 0
0 0 0 0 17 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
8.6 -1 -2.9 0 0 0
-1 9.8 -4.9 0 0 0
-2.9 -4.9 9.4 0 0 0
0 0 0 12.3 0 0
0 0 0 0 59.1 0
0 0 0 0 0 31.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
1.63
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KLi4CrO5 (mp-772252) 0.7361 0.079 4
V2ZnO5 (mvc-8400) 0.1839 0.027 3
ZnMo2O5 (mvc-8366) 0.2420 0.353 3
MgCo2O5 (mvc-8345) 0.1133 0.225 3
MgV2O5 (mvc-13196) 0.0114 0.026 3
MgTi2O5 (mvc-8087) 0.2239 0.071 3
K4V5CdClO15 (mp-566827) 0.7115 0.000 5
Rb4V5CdClO15 (mp-624130) 0.7219 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
V: 3.25 eV
Pseudopotentials
VASP PAW: O Mg_pv V_pv
Final Energy/Atom
-7.3413 eV
Corrected Energy
-131.2111 eV
-131.2111 eV = -117.4602 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86102
  • 50981
Submitted by
User remarks:
  • Magnesium divanadate
  • High pressure experimental phase

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)