Final Magnetic Moment1.999 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-2.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 |
Band Gap2.037 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 325.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 150.8 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 157.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 298.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 237.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 335.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 314.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 111.9 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 157.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 157.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 237.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 251.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 319.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 251.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 332.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 314.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 262.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 201.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 251.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 298.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 262.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 191.8 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 308.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.0 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 -1> | 255.7 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 210.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 332.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 186.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 255.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 142.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 237.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 100.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 237.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 244.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 -1> | 261.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 201.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 261.0 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 201.0 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 237.7 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 262.5 |
Al (mp-134) | <1 1 0> | <1 -1 -1> | 255.7 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 308.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 1> | 135.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 223.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 261.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 105.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 262.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 -1 0> | 325.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 1> | 271.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 223.7 |
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 |
---|---|---|---|
Co3(P2O7)2 (mvc-12220) | 0.4995 | 0.122 | 3 |
V3(P2O7)2 (mp-32416) | 0.4904 | 0.033 | 3 |
Ni2P3O11 (mp-32367) | 0.4723 | 0.144 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.4842 | 0.327 | 3 |
Co3(P2O7)2 (mp-540500) | 0.5107 | 0.122 | 3 |
Li3Cr4(PO4)6 (mp-767581) | 0.3939 | 0.069 | 4 |
LiFeP2O7 (mp-763683) | 0.0741 | 0.055 | 4 |
LiMn2(PO4)3 (mp-32012) | 0.4489 | 0.089 | 4 |
LiNi2(PO4)3 (mp-32337) | 0.4370 | 0.285 | 4 |
LiCr2(PO4)3 (mp-31646) | 0.4090 | 0.104 | 4 |
CrO2 (mvc-11581) | 0.6927 | 0.351 | 2 |
VO2 (mvc-6918) | 0.6955 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7498 | 0.387 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.5641 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5590 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.5550 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5558 | 0.035 | 5 |
K2Mn2P2O7F2 (mp-566013) | 0.5347 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5919 | 0.003 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6245 | 0.030 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7047 | 0.000 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6279 | 0.031 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6840 | 0.034 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7380 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.1938 eV |
Corrected Energy-171.2825 eV
Uncorrected energy = -158.2645 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -171.2825 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)