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-0.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density1.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5NO + H4C + H2O + C |
Band Gap3.405 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 249.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 249.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 115.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 70.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 115.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 210.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 115.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 108.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 70.2 |
Al (mp-134) | <1 1 1> | <1 0 1> | 171.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 249.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 231.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 210.7 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 190.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 281.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 249.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 190.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 115.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 210.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 210.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 190.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 210.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 115.9 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 140.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 249.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 115.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 70.2 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 171.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 281.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 171.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 171.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 210.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 281.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 210.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 257.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 115.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 281.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 249.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 210.7 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 140.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 140.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 128.5 |
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 |
---|---|---|---|
H4C5O2 (mp-995218) | 0.6183 | 0.235 | 3 |
H4N2O3 (mp-707104) | 0.7197 | 0.170 | 3 |
H5(NO)3 (mp-555516) | 0.6415 | 0.283 | 3 |
H13(C5N)2 (mp-605048) | 0.4955 | 0.146 | 3 |
H2NO2 (mp-28349) | 0.7225 | 0.207 | 3 |
H8C3N2O (mp-559139) | 0.4915 | 0.093 | 4 |
H7C(NO)3 (mp-557248) | 0.5273 | 0.396 | 4 |
H6CN2O3 (mp-557263) | 0.5075 | 0.375 | 4 |
H9C3N3O2 (mp-556151) | 0.3772 | 0.077 | 4 |
H5C2NO (mp-697242) | 0.4371 | 0.057 | 4 |
HC (mp-995197) | 0.5155 | 0.109 | 2 |
HC5N3(OF4)2 (mp-707177) | 0.5806 | 0.049 | 5 |
H7CSN3O4 (mp-735063) | 0.5610 | 0.032 | 5 |
BH10C2N5O3 (mp-734069) | 0.5217 | 0.011 | 5 |
H6CN3ClO (mp-23909) | 0.6027 | 0.092 | 5 |
H6CSBrN3 (mp-703380) | 0.6172 | 0.141 | 5 |
PH15C18INCl2 (mp-601200) | 0.3827 | 0.223 | 6 |
ZnH16C6S2(N2Cl)2 (mp-722401) | 0.6545 | 0.118 | 6 |
PH7CN3O3F (mp-555080) | 0.5764 | 0.013 | 6 |
ZnH8C2N4(ClO)2 (mp-24664) | 0.6248 | 0.000 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.5370 | 0.043 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.5714 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6822 | 0.380 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.6012 | 0.058 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.7001 | 0.343 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.5493 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C N O |
Final Energy/Atom-6.3993 eV |
Corrected Energy-518.8830 eV
Uncorrected energy = -511.9430 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 4.0 atoms) = -1.4440 eV
Corrected energy = -518.8830 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)