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-2.566 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Sn3(PO4)2 + LiPO3 |
Band Gap4.083 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 265.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 220.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 146.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 310.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 221.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 310.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 310.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 73.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 220.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 220.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 310.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 221.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 220.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 146.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 220.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 354.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 153.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 354.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 354.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 310.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 146.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 354.3 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 146.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 153.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 220.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 76.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 73.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 310.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 220.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 259.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 132.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 354.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 310.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 265.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 265.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 132.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 230.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 220.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 44.3 |
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 |
---|---|---|---|
CuPO3 (mp-766856) | 0.4802 | 0.090 | 3 |
LiPO3 (mp-29195) | 0.5240 | 0.000 | 3 |
NaPO3 (mp-555118) | 0.5772 | 0.000 | 3 |
LiBeH3 (mp-24818) | 0.4554 | 0.006 | 3 |
Hg4As2O7 (mp-30929) | 0.6033 | 0.014 | 3 |
Li2CuP2O7 (mp-25943) | 0.4399 | 0.014 | 4 |
Li2SnP2O7 (mp-26407) | 0.3812 | 0.022 | 4 |
Li2SnP2O7 (mp-673071) | 0.5078 | 0.038 | 4 |
Li2CrP2O7 (mp-31735) | 0.5044 | 0.026 | 4 |
Li2CoP2O7 (mp-761664) | 0.4190 | 0.043 | 4 |
Na4Al3Ge3NO15 (mp-677474) | 0.6395 | 0.177 | 5 |
NaLiZnP2O7 (mp-676483) | 0.7481 | 0.002 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.7098 | 0.000 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.6178 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.5974 eV |
Corrected Energy-336.3407 eV
-336.3407 eV = -316.6766 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)
|
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)