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-1.994 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3PO4 + P2PbO6 + P2Pb2O7 |
Band Gap2.421 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 229.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 214.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 229.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 218.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 234.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 286.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 182.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 182.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 280.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 247.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 182.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 212.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 305.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 211.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 286.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 234.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 234.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 182.2 |
Te2W (mp-22693) | <1 1 1> | <1 -1 1> | 229.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 141.6 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 305.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 280.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 255.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 280.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 234.0 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 234.0 |
Al (mp-134) | <1 0 0> | <1 1 1> | 247.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 336.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 -1> | 280.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 229.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 229.2 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 305.7 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 234.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 328.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 234.0 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 168.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 182.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 305.7 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 280.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 328.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 255.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 247.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 109.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 255.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 312.1 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 336.1 |
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 |
---|---|---|---|
NaPO3 (mp-648053) | 0.4876 | 0.031 | 3 |
Sn2P2O7 (mp-767140) | 0.4769 | 0.037 | 3 |
Na2Si2O5 (mp-554856) | 0.4848 | 0.021 | 3 |
Hg4P2O7 (mp-29710) | 0.4732 | 0.000 | 3 |
NaPO3 (mp-4734) | 0.4902 | 0.008 | 3 |
LiBiP2O7 (mp-757559) | 0.4815 | 0.058 | 4 |
ZnSnP2O7 (mvc-5610) | 0.4712 | 0.031 | 4 |
LiSn2P3O10 (mp-684493) | 0.4771 | 0.048 | 4 |
LiMn(PO3)3 (mp-762713) | 0.4078 | 0.277 | 4 |
Na2P2PbO7 (mp-555933) | 0.4427 | 0.000 | 4 |
Se2O5 (mp-27358) | 0.6905 | 0.000 | 2 |
Re2O7 (mvc-7040) | 0.7133 | 0.039 | 2 |
K2LiVPO6 (mp-764301) | 0.6320 | 0.080 | 5 |
NaCaGaSi2O7 (mp-698690) | 0.6459 | 0.666 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.6339 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.6342 | 0.080 | 5 |
Na2LiCuP2O7 (mp-776424) | 0.6538 | 0.085 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag P Pb_d O |
Final Energy/Atom-6.1541 eV |
Corrected Energy-157.3162 eV
Uncorrected energy = -147.6982 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -157.3162 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)