Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.421 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 eVThe 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6V3P8O29 + VP2O7 + VPO5 + PH3O4 |
Band Gap1.088 eVIn 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. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 209.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 69.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 279.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 141.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 279.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 -1> | 279.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 282.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 211.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 170.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 211.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 122.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 231.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 154.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 282.2 |
SiC (mp-7631) | <0 0 1> | <1 -1 1> | 208.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 141.1 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 245.5 |
SiC (mp-7631) | <1 1 0> | <1 -1 -1> | 233.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 308.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 211.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 231.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 211.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 122.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 -1> | 69.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 231.7 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 170.0 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 122.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 122.7 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 -1> | 69.8 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 122.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 211.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 122.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 -1> | 69.8 |
SiC (mp-11714) | <0 0 1> | <1 -1 1> | 208.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 282.2 |
SiC (mp-11714) | <1 1 0> | <0 1 -1> | 279.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 154.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 141.1 |
Si (mp-149) | <1 0 0> | <0 1 -1> | 209.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 282.2 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 231.7 |
C (mp-48) | <1 0 0> | <1 0 -1> | 254.9 |
C (mp-48) | <1 1 1> | <1 1 1> | 168.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 245.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 282.2 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn4P7O24 (mp-540414) | 0.6292 | 0.019 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.6930 | 0.366 | 3 |
V4As2O13 (mp-32447) | 0.6547 | 0.000 | 3 |
V4P2O13 (mp-768034) | 0.5690 | 0.023 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.6731 | 0.065 | 3 |
Li3Fe4(PO4)6 (mp-767797) | 0.6614 | 0.054 | 4 |
Li3Cr4(PO4)6 (mp-868663) | 0.6272 | 0.029 | 4 |
Li3P7W5O29 (mp-853176) | 0.6494 | 0.066 | 4 |
Li3V4(PO4)6 (mp-767872) | 0.6398 | 0.018 | 4 |
LiMn2(PO4)3 (mp-762717) | 0.6547 | 0.037 | 4 |
LiV2P4(HO8)2 (mp-850766) | 0.1401 | 0.054 | 5 |
LiV2P4(HO8)2 (mp-850229) | 0.1261 | 0.070 | 5 |
LiV2P4(HO8)2 (mp-779938) | 0.1476 | 0.087 | 5 |
LiV2P4(HO8)2 (mp-850750) | 0.1455 | 0.081 | 5 |
LiV2P4(HO8)2 (mp-781070) | 0.1521 | 0.055 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.7056 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.7061 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.7171 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.7083 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.7119 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P H O |
Final Energy/Atom-6.9321 eV |
Corrected Energy-375.8069 eV
-375.8069 eV = -346.6056 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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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)