material

Li3V3P8O29
ID:

mp-761946
DOI:

10.17188/1292351

Material Details

Final Magnetic Moment
-0.011 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
-2.544 eV

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

Energy Above Hull / Atom
0.044 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
2.49 g/cm3

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

Decomposes To
VPO5 + LiPO3 + VP2O7 + O2
Band Gap
0.686 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 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
SiO2 (mp-6930) <1 0 1> <1 1 0> 140.3
DyScO3 (mp-31120) <1 0 0> <0 1 0> 140.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 82.3
YVO4 (mp-19133) <1 0 1> <0 1 0> 140.0
GaAs (mp-2534) <1 1 0> <0 1 0> 140.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 246.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 164.5
ZnSe (mp-1190) <1 1 0> <0 1 0> 140.0
CdS (mp-672) <0 0 1> <0 0 1> 246.8
LiF (mp-1138) <1 1 0> <0 1 0> 140.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 246.8
Al (mp-134) <1 1 0> <0 1 0> 140.0
Al (mp-134) <1 1 1> <0 0 1> 82.3
InP (mp-20351) <1 1 1> <0 0 1> 246.8
TbScO3 (mp-31119) <1 0 0> <0 1 0> 140.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 164.5
Ni (mp-23) <1 0 0> <0 0 1> 246.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 164.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 164.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 164.5
GdScO3 (mp-5690) <1 0 0> <0 1 0> 140.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 164.5
Mg (mp-153) <0 0 1> <0 0 1> 246.8
PbS (mp-21276) <1 1 1> <0 0 1> 246.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 164.5
Ni (mp-23) <1 1 0> <0 1 0> 140.0
WS2 (mp-224) <0 0 1> <0 0 1> 246.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 164.5
Ge (mp-32) <1 1 0> <0 1 0> 140.0
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.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr3P4O15 (mp-763487) 0.5573 0.088 3
Mn7Cr12O48 (mp-774029) 0.5161 0.068 3
Cr(PO3)3 (mp-31690) 0.5497 0.088 3
Ti7Cr12O48 (mp-853216) 0.5550 0.078 3
Cr(PO3)3 (mp-694576) 0.5390 0.092 3
Li3V3P8O29 (mp-764122) 0.2135 0.044 4
Li3V3P8O29 (mp-865189) 0.2071 0.041 4
Li3V3P8O29 (mp-762146) 0.2197 0.046 4
Li3V3P8O29 (mp-761943) 0.2020 0.044 4
Li3V3P8O29 (mp-761942) 0.2246 0.043 4
Cr19O48 (mp-850874) 0.5206 0.095 2
Cr19O48 (mp-780521) 0.5354 0.082 2
LiBS4(ClO3)4 (mp-555090) 0.6664 0.005 5
LiSn2P4H3O16 (mp-754500) 0.5922 0.058 5
LiVSO4F3 (mp-769603) 0.6114 0.047 5
SnP4H8N2O13 (mp-603633) 0.5034 0.010 5
TiP4H8N2O13 (mp-603612) 0.5898 0.026 5
Ti2P4H9C2NO16 (mp-709069) 0.6579 0.038 6
FeBP2H5NO9 (mp-766957) 0.6596 0.000 6
VBP2H5NO9 (mp-25798) 0.6356 0.000 6
RbAlBP2HO9 (mp-542130) 0.6329 0.000 6
NaMgAl3Si8(HO6)4 (mp-1094103) 0.5213 0.023 6
Al2P2H8C2NO8F (mp-708964) 0.6470 0.050 7
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
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv P O
Final Energy/Atom
-7.0540 eV
Corrected Energy
-657.4652 eV
-657.4652 eV = -606.6404 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 10.0920 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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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)