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-1.549 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2H9NO8 + PH6NO4 + N2 |
Band Gap5.707 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) | <1 1 0> | <0 1 0> | 239.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 177.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 335.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 335.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 261.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 239.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 291.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 335.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 287.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 291.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 182.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 335.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 291.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 239.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 335.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 199.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 299.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 254.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 327.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 254.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 99.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 254.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 291.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 239.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 335.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 335.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 291.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 191.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 327.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 254.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 182.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 335.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 327.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 335.8 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 239.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 218.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 298.3 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 239.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 254.8 |
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) | 0.6458 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.6192 | 0.004 | 3 |
PH3O4 (mp-626464) | 0.5253 | 0.023 | 3 |
PH3O4 (mp-626450) | 0.6312 | 0.014 | 3 |
H4SO5 (mp-626486) | 0.6362 | 0.055 | 3 |
BeH6(NF2)2 (mp-707175) | 0.4705 | 0.084 | 4 |
H13S2N3O8 (mp-541932) | 0.5608 | 0.000 | 4 |
H13Se2N3O8 (mp-697645) | 0.5884 | 0.149 | 4 |
CuP2(H2O3)2 (mp-730473) | 0.4292 | 0.196 | 4 |
BH4O2F3 (mp-696656) | 0.5701 | 0.000 | 4 |
CrN2 (mp-1016063) | 0.6721 | 0.438 | 2 |
LiFePH2O5 (mp-851016) | 0.6101 | 0.198 | 5 |
PH5NO3F (mp-759962) | 0.6122 | 0.000 | 5 |
NaPH4SO8 (mp-757203) | 0.6491 | 0.001 | 5 |
ZnP2H7NO8 (mp-758284) | 0.6385 | 0.000 | 5 |
PH5NO3F (mp-24712) | 0.5819 | 0.003 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6890 | 0.053 | 6 |
KLiPH2O4F (mp-690708) | 0.7017 | 0.038 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.6146 | 0.033 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.6606 | 0.053 | 6 |
ZnBP2H4NO8 (mp-24657) | 0.6275 | 0.000 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7399 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O |
Final Energy/Atom-5.7808 eV |
Corrected Energy-266.7928 eV
Uncorrected energy = -254.3568 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -266.7928 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)