material

VPO4

ID:

mp-18835

DOI:

10.17188/1193540

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Vanadium(III) phosphate(V) Vanadium(III) phosphate

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
-2.706 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
3.58 g/cm3

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

Decomposes To
Stable
Band Gap
1.769 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

Electronic Structure

Topological data for ICSD ID 36521 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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 0 1> 0.003 209.3
GaN (mp-804) <0 0 1> <1 1 1> 0.003 223.9
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.006 108.2
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.007 132.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.013 167.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.016 247.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.026 251.1
Ag (mp-124) <1 0 0> <0 0 1> 0.028 209.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.034 125.6
Cu (mp-30) <1 1 1> <0 1 1> 0.040 270.4
InP (mp-20351) <1 1 0> <1 0 1> 0.045 198.9
GaN (mp-804) <1 0 1> <1 0 0> 0.045 154.3
Au (mp-81) <1 1 0> <1 0 1> 0.047 198.9
GaN (mp-804) <1 1 0> <0 1 0> 0.051 205.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.055 331.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.056 198.9
GaTe (mp-542812) <1 0 1> <1 0 1> 0.061 198.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.065 331.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.070 308.3
KP(HO2)2 (mp-23959) <1 0 1> <0 1 0> 0.071 137.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.072 125.6
TePb (mp-19717) <1 0 0> <0 1 0> 0.073 171.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.081 125.6
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.083 265.2
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.086 171.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.088 293.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.088 293.0
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.090 342.5
C (mp-48) <1 1 1> <1 0 0> 0.095 102.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.100 185.4
Ag (mp-124) <1 1 0> <1 0 1> 0.100 198.9
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.100 239.8
KCl (mp-23193) <1 0 0> <1 1 0> 0.102 123.6
C (mp-48) <0 0 1> <1 0 0> 0.102 205.7
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.106 270.4
BN (mp-984) <0 0 1> <0 0 1> 0.110 209.3
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.110 132.6
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.117 239.8
Al (mp-134) <1 0 0> <1 1 0> 0.117 247.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.120 125.6
C (mp-66) <1 1 0> <1 0 0> 0.122 257.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.129 132.6
Mg (mp-153) <0 0 1> <0 0 1> 0.131 293.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.132 167.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.132 66.3
GaN (mp-804) <1 0 0> <0 1 0> 0.133 34.3
NaCl (mp-22862) <1 1 1> <1 0 1> 0.137 331.5
InSb (mp-20012) <1 1 1> <1 1 0> 0.137 308.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.137 125.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.148 257.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 44 82 0 0 0
44 160 81 0 0 0
82 81 283 0 0 0
0 0 0 55 0 0
0 0 0 0 64 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
7.8 -1.2 -1.9 0 0 0
-1.2 7.5 -1.8 0 0 0
-1.9 -1.8 4.6 0 0 0
0 0 0 18.1 0 0
0 0 0 0 15.6 0
0 0 0 0 0 11.3
Shear Modulus GV
68 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiPO4 (mp-5839) 0.1381 0.074 3
MnSeO4 (mp-565794) 0.0927 0.000 3
FePO4 (mp-561617) 0.1133 0.021 3
FePO4 (mp-25527) 0.1166 0.021 3
LiFe2(PO4)3 (mp-699352) 0.2442 0.093 4
LiMo2(PO4)3 (mp-697773) 0.3510 0.078 4
LiNi2(PO4)3 (mp-32397) 0.1751 0.134 4
LiCr2(PO4)3 (mp-697765) 0.2619 0.063 4
LiMn2(PO4)3 (mp-697768) 0.3337 0.068 4
CrO2 (mvc-11581) 0.4698 0.163 2
VO2 (mp-777469) 0.4007 0.039 2
Cr5O12 (mp-19575) 0.6166 0.025 2
VO2 (mvc-6918) 0.4216 0.099 2
MoO2 (mvc-6944) 0.4672 0.289 2
CrFe3Co2(PO4)6 (mp-762179) 0.5472 0.049 5
Li3MnV(PO4)3 (mp-772102) 0.5444 0.053 5
Co2Ni3Sb(PO4)6 (mp-762172) 0.5466 0.096 5
LiVP2(HO4)2 (mp-763714) 0.5419 0.000 5
Cr2CoNi3(PO4)6 (mp-763120) 0.5270 0.111 5
LiMgCr3Se2(SO6)4 (mp-769552) 0.6269 0.000 6
NaLi3Ti2Fe2(PO4)6 (mp-850140) 0.6660 0.011 6
NaLi3Ti2Cr2(PO4)6 (mp-777190) 0.7120 0.019 6
Li2Mg2MnFe(PO4)4 (mp-849669) 0.6264 0.008 6
Mn4Si4SnB2(HO9)2 (mp-743890) 0.6746 0.000 6
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 P O
Final Energy/Atom
-7.6637 eV
Corrected Energy
-100.9465 eV
-100.9465 eV = -91.9641 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 82285
  • 36521
  • 184397
  • 82286
  • 184398
  • 82284
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User remarks:
  • Vanadium(III) phosphate(V)

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)