material

Sr3V2O7

ID:

mp-22391


Tags: Tristrontium divanadium(IV) oxide Tristrontium divanadate(IV)

Material Details

Final Magnetic Moment
2.000 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
-2.977 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
5.02 g/cm3

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

Decomposes To
Stable
Band Gap
0.582 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 79.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.005 158.2
InP (mp-20351) <1 0 0> <0 0 1> 0.006 142.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.019 363.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.026 63.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.031 63.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.056 142.4
C (mp-66) <1 0 0> <0 0 1> 0.058 63.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.069 363.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.091 221.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.093 221.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.096 15.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.098 142.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.128 174.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.131 63.3
C (mp-48) <1 1 0> <0 0 1> 0.138 268.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.140 224.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.165 205.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.168 63.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.175 348.0
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.182 112.1
BN (mp-984) <1 1 0> <0 0 1> 0.197 332.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.203 142.4
AlN (mp-661) <0 0 1> <0 0 1> 0.203 316.4
Al (mp-134) <1 1 1> <1 1 0> 0.215 112.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.219 237.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.240 79.1
CdS (mp-672) <1 1 1> <0 0 1> 0.245 205.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.253 158.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.255 31.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.291 237.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.303 79.1
Au (mp-81) <1 0 0> <0 0 1> 0.311 142.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.328 142.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.335 284.8
BN (mp-984) <1 0 1> <0 0 1> 0.346 205.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.356 253.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.356 63.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.357 31.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.358 284.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.360 79.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.362 112.1
CdS (mp-672) <1 0 0> <0 0 1> 0.375 253.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.380 316.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.383 316.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.386 221.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.390 79.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.394 221.5
GaN (mp-804) <1 1 1> <0 0 1> 0.403 332.2
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.419 224.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.49 0.00 -0.00
0.00 5.49 -0.00
-0.00 -0.00 5.66
Dielectric Tensor εij (total)
68.53 0.00 -0.00
0.00 68.53 -0.00
-0.00 -0.00 23.25
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.55
Polycrystalline dielectric constant εpoly
(total)
53.44
Refractive Index n
2.36
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3Zr2S7 (mp-9179) 0.2252 0.012 3
Sr3Hf2O7 (mp-779517) 0.2150 0.021 3
Rb3Mn2Cl7 (mp-23556) 0.2077 0.447 3
Rb3Mn2Br7 (mp-28002) 0.1642 0.023 3
K3Mn2Cl7 (mp-28076) 0.1713 0.001 3
SrEu2Al2O7 (mp-983228) 0.4283 0.047 4
Ba3SrTa2O9 (mp-7980) 0.6365 0.015 4
SrGd2Al2O7 (mp-545404) 0.6336 1.061 4
K2RbMn2F7 (mp-558227) 0.2294 0.000 4
K2RbMn2F7 (mp-613298) 0.2276 0.000 4
Ba10Mg3ZrTa6O30 (mp-686330) 0.7453 0.112 5
Ba3CaZrWO9 (mp-736122) 0.6515 0.175 5
Ba6Tb3Nb(SnO9)2 (mp-686370) 0.6769 0.083 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Sr_sv V_pv O
Final Energy/Atom
-7.1093 eV
Corrected Energy
-93.5207 eV
Uncorrected energy = -85.3117 eV Composition-based energy adjustment (-0.687 eV/atom x 7.0 atoms) = -4.8090 eV Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV Corrected energy = -93.5207 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 71451
  • 71320
Submitted by
User remarks:
  • Tristrontium divanadate(IV)

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)