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-1.866 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH8N2O3F + LiPO3 + LiF |
Band Gap5.104 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 224.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 308.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 255.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 252.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 236.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 170.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 308.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 308.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 85.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 240.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 221.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 170.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 160.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 56.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 224.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 221.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 308.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 315.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 308.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 252.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 308.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 109.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 217.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 147.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 221.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 157.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 336.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 315.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 252.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 221.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 294.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 147.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 78.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 78.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 240.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 78.9 |
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 |
---|---|---|---|
Sn4P2O9 (mp-766979) | 0.6422 | 0.026 | 3 |
Cr2(Bi2O5)3 (mp-542196) | 0.6516 | 0.000 | 3 |
Zn(HO)2 (mp-625230) | 0.6609 | 0.041 | 3 |
Zn(HO)2 (mp-625272) | 0.6583 | 0.036 | 3 |
Cr2(Hg2O3)3 (mp-566883) | 0.5669 | 0.079 | 3 |
H11S2N3O7 (mp-850378) | 0.5932 | 0.020 | 4 |
LiSnPO4 (mp-26725) | 0.5763 | 0.031 | 4 |
PH8N3O2 (mp-697683) | 0.5314 | 0.000 | 4 |
H8Se(NO2)2 (mp-23745) | 0.5699 | 0.147 | 4 |
CrH8(NO2)2 (mp-744322) | 0.5427 | 0.164 | 4 |
LiBeH5(NF2)2 (mp-721303) | 0.5192 | 0.080 | 5 |
Na4Al3Si3HO13 (mp-39140) | 0.5694 | 0.000 | 5 |
LiH4SNO4 (mp-740717) | 0.5215 | 0.004 | 5 |
LiH4SNO4 (mp-557560) | 0.4783 | 0.009 | 5 |
BePH4NO4 (mp-24473) | 0.4975 | 0.000 | 5 |
H2C2S3N2(OF)6 (mp-723065) | 0.7049 | 0.226 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6479 | 0.009 | 6 |
Na3CaAl3Si3SO16 (mp-720222) | 0.7253 | 0.030 | 6 |
NaPH3C2N3O4 (mp-696990) | 0.7338 | 0.411 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6954 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P H N O F |
Final Energy/Atom-5.7196 eV |
Corrected Energy-263.2001 eV
Uncorrected energy = -251.6641 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Corrected energy = -263.2001 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)