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-1.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density1.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 + HCNO |
Band Gap5.421 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 151.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 135.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 135.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 135.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 275.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 137.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 275.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 174.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 174.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 275.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 206.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 206.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 206.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 275.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 206.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 135.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 160.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 137.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 206.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 275.5 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 275.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 275.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 206.6 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 275.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 275.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 135.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 275.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 275.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 206.6 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 275.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 137.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 206.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 275.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 275.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 275.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 174.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 275.5 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 206.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 206.6 |
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 |
---|---|---|---|
KB5O8 (mp-648384) | 0.5048 | 0.313 | 3 |
P2H8O9 (mp-27141) | 0.4224 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.4884 | 0.004 | 3 |
PH3O4 (mp-626450) | 0.4149 | 0.014 | 3 |
PH3O4 (mp-626449) | 0.4310 | 0.011 | 3 |
H12C4N2O9 (mp-720869) | 0.4687 | 0.060 | 4 |
LiB2H3O5 (mp-24560) | 0.4674 | 0.011 | 4 |
B3H3SeO9 (mp-778385) | 0.4899 | 0.024 | 4 |
H5CNO3 (mp-560121) | 0.4150 | 0.000 | 4 |
B5H12NO12 (mp-703444) | 0.4081 | 0.000 | 4 |
BeF2 (mp-684652) | 0.7412 | 0.223 | 2 |
LiCrB3(HO3)3 (mp-779835) | 0.5447 | 0.098 | 5 |
H7CSN3O4 (mp-735063) | 0.5088 | 0.032 | 5 |
CsPH3O4F (mp-542541) | 0.5402 | 0.000 | 5 |
PH9C2N4O5 (mp-707958) | 0.5162 | 0.014 | 5 |
PH9C(NO)4 (mp-604964) | 0.4546 | 0.069 | 5 |
ZnPH5C2N4O3 (mp-766269) | 0.3157 | 0.090 | 6 |
ZnPH5C2N4O3 (mp-766204) | 0.4907 | 0.084 | 6 |
AgBH8C4(N2F)4 (mp-759882) | 0.4101 | 0.077 | 6 |
PH7CN3O3F (mp-555080) | 0.5160 | 0.013 | 6 |
ZnH12C6S2(N5O)2 (mp-734836) | 0.4467 | 0.103 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.6800 | 0.058 | 7 |
KPH5C2S2(NO)3 (mp-541083) | 0.7344 | 0.077 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6832 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H C N O |
Final Energy/Atom-6.0414 eV |
Corrected Energy-801.3903 eV
-801.3903 eV = -773.2987 eV (uncorrected energy) - 28.0916 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)