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-2.195 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. |
Density2.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.036 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> | <1 0 0> | 173.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 160.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 305.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 173.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 200.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 266.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 320.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 280.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 177.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 240.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 160.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 173.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 320.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 136.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 280.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 286.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 160.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 280.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 280.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 259.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 258.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.5 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 286.0 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 258.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 305.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 136.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 200.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 152.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 292.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 280.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 320.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 160.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 320.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 305.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 280.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 240.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 305.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 320.2 |
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 |
---|---|---|---|
P2H8O9 (mp-27141) | 0.5271 | 0.002 | 3 |
PH3O4 (mp-23902) | 0.5864 | 0.000 | 3 |
P(HO)3 (mp-28157) | 0.5003 | 0.004 | 3 |
PH3O4 (mp-626450) | 0.4923 | 0.014 | 3 |
PH3O4 (mp-626449) | 0.5560 | 0.011 | 3 |
CaB3H3O7 (mp-722262) | 0.6727 | 0.000 | 4 |
KP(HO2)2 (mp-24263) | 0.5729 | 0.003 | 4 |
BaP2(HO2)4 (mp-706543) | 0.5346 | 0.052 | 4 |
CuP2(H2O3)2 (mp-730473) | 0.6463 | 0.196 | 4 |
PH5NO4 (mp-720874) | 0.6737 | 0.056 | 4 |
RbPH3O4F (mp-761252) | 0.6323 | 0.000 | 5 |
KPH2SO3 (mp-643033) | 0.6012 | 0.000 | 5 |
KPH3O4F (mp-24214) | 0.4144 | 0.002 | 5 |
CsPH3O4F (mp-542541) | 0.5581 | 0.000 | 5 |
NaPH4SO8 (mp-757203) | 0.5614 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P H O F |
Final Energy/Atom-5.6595 eV |
Corrected Energy-237.6154 eV
-237.6154 eV = -226.3787 eV (uncorrected energy) - 11.2366 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)