Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.004 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTi2(PO4)3 |
Band Gap2.754 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 265.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 332.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 239.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 226.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 226.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 205.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 226.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 332.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 182.4 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 301.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 102.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 268.1 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 219.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 243.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 303.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 243.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 268.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 205.3 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 1> | 206.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 332.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 265.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 243.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 250.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 265.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 332.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 182.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 303.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 332.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 226.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 243.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 243.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 301.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 303.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 303.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 301.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 265.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 199.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 332.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 205.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 301.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 133.0 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.3347 | 0.001 | 3 |
V5FeO12 (mp-777454) | 0.3709 | 0.069 | 3 |
V5CuO12 (mp-777235) | 0.3704 | 0.022 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.3379 | 0.001 | 3 |
MnV5O12 (mp-776190) | 0.3636 | 0.063 | 3 |
Li7V16(PO4)24 (mp-850007) | 0.2590 | 0.018 | 4 |
LiV2(PO4)3 (mp-540147) | 0.2811 | 0.084 | 4 |
LiTi2(PO4)3 (mp-774579) | 0.2664 | 0.015 | 4 |
LiCo2(PO4)3 (mp-777028) | 0.2638 | 0.161 | 4 |
LiTi2(PO4)3 (mp-776502) | 0.2220 | 0.012 | 4 |
MoO2 (mvc-6944) | 0.7042 | 0.387 | 2 |
LiMnV(PO4)3 (mp-770132) | 0.3206 | 0.041 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.3564 | 0.229 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.3686 | 0.009 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.3240 | 0.104 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.3418 | 0.130 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.3702 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4787 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4607 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5003 | 0.041 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5079 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6507 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.7204 eV |
Corrected Energy-294.7906 eV
-294.7906 eV = -277.9356 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)