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-1.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density1.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 + H4NF |
Band Gap4.913 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 223.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 289.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 160.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 289.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 320.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 289.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 266.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 289.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 213.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 252.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 289.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 266.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 266.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 160.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 240.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 266.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 160.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 126.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 106.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 240.7 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 106.7 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 252.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 160.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 266.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 266.9 |
C (mp-48) | <1 1 0> | <0 1 0> | 240.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 266.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 289.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 320.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 266.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 266.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 320.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 149.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 240.7 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 266.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 252.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 223.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 240.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 223.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 240.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 213.1 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 289.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 320.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 289.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 266.9 |
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 |
---|---|---|---|
H22C10O3 (mp-707910) | 0.6377 | 0.075 | 3 |
H5N2F (mp-27235) | 0.6547 | 0.147 | 3 |
PH4N3 (mp-28892) | 0.6355 | 0.000 | 3 |
Li2Cr2O7 (mp-772666) | 0.6748 | 0.079 | 3 |
Zn(HO)2 (mp-625230) | 0.7036 | 0.041 | 3 |
PH7N2O3 (mp-707905) | 0.4140 | 0.050 | 4 |
PH11(NO2)2 (mp-721182) | 0.2278 | 0.000 | 4 |
BeH8(ClO2)2 (mp-23776) | 0.5373 | 0.000 | 4 |
PH6(NO)2 (mp-706622) | 0.3986 | 0.015 | 4 |
H6NO2F (mp-560224) | 0.4991 | 0.246 | 4 |
LiCrPH2O5 (mp-849256) | 0.4932 | 0.231 | 5 |
LiMnPH2O5 (mp-763764) | 0.5205 | 0.021 | 5 |
LiBeH5(NF2)2 (mp-721303) | 0.5043 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.5215 | 0.088 | 5 |
PH8N2O3F (mp-24157) | 0.4200 | 0.000 | 5 |
Zn3P3H10C2NO13 (mp-709326) | 0.6930 | 0.250 | 6 |
KLiPH2O4F (mp-690708) | 0.5464 | 0.038 | 6 |
LiPH4NO3F (mp-720554) | 0.6941 | 0.015 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.5441 | 0.033 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.6920 | 0.029 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.5359 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O F |
Final Energy/Atom-5.4255 eV |
Corrected Energy-401.8758 eV
-401.8758 eV = -390.6392 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)