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-2.625 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.386 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 215.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 215.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 298.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 224.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 302.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 181.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 215.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 302.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 239.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 322.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 239.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 224.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 318.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 96.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 159.4 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 215.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 215.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 181.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 322.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 159.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 181.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 161.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 181.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 224.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 159.4 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 149.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 322.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 311.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 242.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 159.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 298.9 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 215.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 159.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 322.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 311.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 215.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 239.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 302.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 215.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 215.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 239.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 242.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 215.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 242.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 302.4 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.5539 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.5536 | 0.018 | 3 |
LiV2O5 (mp-777667) | 0.1993 | 0.000 | 3 |
Fe2PO5 (mp-24982) | 0.5326 | 0.326 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5668 | 0.142 | 3 |
LiTiPO5 (mp-6668) | 0.3356 | 0.000 | 4 |
Co2PClO4 (mp-622183) | 0.3215 | 0.000 | 4 |
LiTiAsO5 (mp-6113) | 0.2101 | 0.000 | 4 |
LiVPO5 (mp-32427) | 0.3739 | 0.000 | 4 |
LiVAsO5 (mp-19623) | 0.2905 | 0.000 | 4 |
Li2Ti4Co(PO5)4 (mp-743607) | 0.4343 | 0.038 | 5 |
Li2Ti4Ni(PO5)4 (mp-743567) | 0.4066 | 0.075 | 5 |
Li6Ti8Ni(PO5)8 (mp-743638) | 0.3987 | 0.010 | 5 |
LiFeMoClO4 (mp-566471) | 0.4760 | 0.000 | 5 |
Li2Ti4Co(AsO5)4 (mp-744463) | 0.4224 | 0.072 | 5 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5580 | 3.909 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5649 | 1.367 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.4958 | 0.075 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.5506 | 0.203 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.5290 | 0.069 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv Ge_d O |
Final Energy/Atom-7.3569 eV |
Corrected Energy-249.1601 eV
Uncorrected energy = -235.4201 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -249.1601 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)