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-3.151 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiZr2(PO4)3 |
Band Gap4.410 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> | <1 1 0> | 248.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 244.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 244.2 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 233.6 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 233.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 114.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 142.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 81.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 114.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 285.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 81.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 82.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 244.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.9 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 244.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 162.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 275.9 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 285.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 244.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 289.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 214.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 69.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 228.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 244.2 |
Al (mp-134) | <1 0 0> | <0 1 1> | 81.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 244.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 164.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 244.2 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 1> | 244.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 228.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 82.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 214.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 114.3 |
C (mp-66) | <1 1 0> | <0 1 1> | 162.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 162.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 162.8 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 244.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 114.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 81.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 289.5 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 228.7 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 275.9 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 275.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 162.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 138.0 |
Au (mp-81) | <1 1 0> | <0 1 1> | 244.2 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 162.8 |
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 |
---|---|---|---|
Lu2P4O13 (mp-780377) | 0.5672 | 0.028 | 3 |
Li2Cr4O13 (mp-770390) | 0.5357 | 0.020 | 3 |
Ti5(PO5)4 (mp-559530) | 0.4242 | 0.000 | 3 |
Cr2P4O13 (mp-562181) | 0.5637 | 0.011 | 3 |
Mo4P7O24 (mp-32099) | 0.5633 | 0.000 | 3 |
LiMo2(PO4)3 (mp-32047) | 0.3699 | 0.000 | 4 |
LiP3(WO6)2 (mp-763532) | 0.3779 | 0.126 | 4 |
LiFe2(PO4)3 (mp-997548) | 0.3900 | 0.065 | 4 |
LiMo2(PO4)3 (mp-704540) | 0.3831 | 0.037 | 4 |
LiNb2(PO4)3 (mp-26591) | 0.3606 | 0.068 | 4 |
Mo4O11 (mp-565865) | 0.7498 | 0.026 | 2 |
Li3Ti3Fe(PO4)6 (mp-743603) | 0.3837 | 0.026 | 5 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.3669 | 0.031 | 5 |
Li2Zr7Fe(PO4)12 (mp-774285) | 0.3948 | 0.063 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.3831 | 0.013 | 5 |
LiNbSn3(PO4)6 (mp-759486) | 0.3221 | 0.017 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5429 | 0.193 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5282 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5003 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5790 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5632 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zr_sv P O |
Final Energy/Atom-7.9396 eV |
Corrected Energy-302.6813 eV
-302.6813 eV = -285.8263 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)