Final Magnetic Moment2.008 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-2.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + LiPO3 + PH3O4 + V(PO3)3 + P |
Band Gap2.201 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 244.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 327.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 294.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 272.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 272.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 232.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 165.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 77.5 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 232.5 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 272.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 155.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 310.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 309.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 232.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 284.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 77.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 55.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 327.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 327.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 272.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 163.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 275.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 218.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 163.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 115.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 110.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 330.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 232.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 272.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 284.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 272.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 272.5 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 284.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 275.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 220.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 244.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 244.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 232.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 272.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 330.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 244.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 272.5 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 272.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 163.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 218.0 |
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 |
---|---|---|---|
TiAs2O7 (mp-557146) | 0.6437 | 0.016 | 3 |
VP2O7 (mp-565555) | 0.6634 | 0.151 | 3 |
V3(P3O10)2 (mp-32524) | 0.6086 | 0.027 | 3 |
Fe3(P3O10)2 (mp-31877) | 0.6245 | 0.169 | 3 |
Co3(P3O10)2 (mp-31597) | 0.6496 | 0.131 | 3 |
V2P4H3O16 (mp-771427) | 0.4832 | 0.077 | 4 |
Nb2P4H3O16 (mp-770824) | 0.5050 | 0.084 | 4 |
LiTi(PO3)4 (mp-758240) | 0.5497 | 0.067 | 4 |
Te2P4H3O16 (mp-755681) | 0.5317 | 0.075 | 4 |
RbAl3(P3O10)2 (mp-555621) | 0.4916 | 0.000 | 4 |
LiMnP3HO10 (mp-763744) | 0.2740 | 0.199 | 5 |
CsGaP3HO10 (mp-24181) | 0.3120 | 0.000 | 5 |
CsGaP3HO10 (mp-703308) | 0.3425 | 0.000 | 5 |
LiVP3HO10 (mp-774404) | 0.3181 | 0.088 | 5 |
KMnP3HO10 (mp-542842) | 0.3164 | 0.000 | 5 |
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-6.9455 eV |
Corrected Energy-119.6977 eV
Uncorrected energy = -111.1277 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV
Corrected energy = -119.6977 eV
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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)