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-1.278 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. |
Density1.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH8N2O3F + PH4NO3 + PH4N(OF)2 + HC2N3 + HCNO |
Band Gap5.082 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 193.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 251.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 290.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 283.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 283.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 282.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 133.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 282.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 251.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 209.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 290.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 133.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 211.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 104.5 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 209.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 209.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 251.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 313.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 133.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 313.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 251.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 313.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 243.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 313.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 283.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 290.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 283.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 209.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 313.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 133.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 282.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 290.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 211.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 313.9 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 133.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 290.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 313.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 290.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 282.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 211.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 230.9 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 209.1 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 104.5 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 188.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 209.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 313.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 290.7 |
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 |
---|---|---|---|
H4N2O3 (mp-24834) | 0.6030 | 0.160 | 3 |
H4N2O3 (mp-707104) | 0.5300 | 0.170 | 3 |
H5(NO)3 (mp-555516) | 0.6386 | 0.283 | 3 |
H13(C5N)2 (mp-605048) | 0.5833 | 0.146 | 3 |
Mg4N6O19 (mp-779162) | 0.5568 | 0.096 | 3 |
LiH3CO3 (mp-556503) | 0.5148 | 0.069 | 4 |
H10C2N2O5 (mp-697408) | 0.5201 | 0.027 | 4 |
H5C2NO4 (mp-601210) | 0.5143 | 0.089 | 4 |
LiH2CO3 (mp-644256) | 0.3915 | 0.455 | 4 |
B5H12NO12 (mp-703444) | 0.4507 | 0.000 | 4 |
H7CSN3O4 (mp-735063) | 0.3368 | 0.034 | 5 |
BH10C2N5O3 (mp-734069) | 0.5006 | 0.011 | 5 |
PH11C(NO2)2 (mp-722382) | 0.4610 | 0.214 | 5 |
PH9C2N4O5 (mp-707958) | 0.5081 | 0.017 | 5 |
PH9C(NO)4 (mp-604964) | 0.4395 | 0.070 | 5 |
PH15C18INCl2 (mp-601200) | 0.4612 | 0.223 | 6 |
ZnPH5C2N4O3 (mp-766269) | 0.4691 | 0.091 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.4805 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.5106 | 0.044 | 6 |
ZnH12C6S2(N5O)2 (mp-734836) | 0.5147 | 0.103 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.5709 | 0.405 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6605 | 0.382 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.6240 | 0.059 | 7 |
LiBeH8CNOF4 (mp-560581) | 0.7313 | 0.038 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6192 | 0.079 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H C N O F |
Final Energy/Atom-5.9865 eV |
Corrected Energy-391.5665 eV
-391.5665 eV = -383.1390 eV (uncorrected energy) - 8.4275 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)