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-1.125 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. |
Density1.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2H16N4O7 + PHN2 + PH8N3O2 + P |
Band Gap4.885 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> | <1 1 0> | 244.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 294.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 306.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 229.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 245.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 130.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 195.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 196.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 325.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 343.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 343.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 260.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 245.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 306.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 245.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 196.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 244.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 245.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 196.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 195.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 294.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 58.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 153.1 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 261.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 229.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 153.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 260.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 176.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 105.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 195.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 245.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 293.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 195.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 343.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 245.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 260.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 235.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 244.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 229.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 210.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 195.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 294.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 210.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 195.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 325.2 |
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 |
---|---|---|---|
Si(H3C)2 (mp-978595) | 0.5554 | 0.055 | 3 |
H22C10O3 (mp-707910) | 0.5688 | 0.075 | 3 |
Sb6S2O15 (mp-27229) | 0.6515 | 0.000 | 3 |
PH4N3 (mp-28892) | 0.4506 | 0.000 | 3 |
Ag3(PO4)2 (mp-36383) | 0.6467 | 0.000 | 3 |
BeH4NF3 (mp-696961) | 0.4902 | 0.022 | 4 |
PH8N3O2 (mp-697683) | 0.4705 | 0.000 | 4 |
H10S(NO)4 (mp-707020) | 0.4328 | 0.123 | 4 |
PH11(NO2)2 (mp-721182) | 0.3771 | 0.000 | 4 |
BeH8(ClO2)2 (mp-23776) | 0.4630 | 0.000 | 4 |
LiBeH5(NF2)2 (mp-721303) | 0.4213 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.4614 | 0.088 | 5 |
PH10SN3O2 (mp-707041) | 0.5039 | 0.026 | 5 |
PH10N2O4F (mp-24363) | 0.3986 | 0.013 | 5 |
LiH4SeNO4 (mp-24615) | 0.4931 | 0.110 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.5697 | 0.053 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.5105 | 0.033 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.5908 | 0.029 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.5711 | 0.009 | 6 |
KP2H8SN7O2 (mp-707368) | 0.5987 | 0.071 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.5142 | 0.038 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7328 | 0.158 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O |
Final Energy/Atom-5.6024 eV |
Corrected Energy-254.8902 eV
Uncorrected energy = -246.5062 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -254.8902 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)