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-1.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density1.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKH3O2 + H2O |
Band Gap5.010 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <0 1 0> | 304.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 242.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 304.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 202.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 253.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 242.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 242.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 286.2 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 233.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 253.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 123.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 123.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 286.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 266.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 242.5 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 123.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 242.5 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 304.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 286.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 242.5 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 242.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 123.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 253.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 253.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 104.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 123.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 202.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 304.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 133.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 253.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 133.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 133.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 253.4 |
Si (mp-149) | <1 1 0> | <0 1 0> | 253.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 304.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 304.1 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 152.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 253.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 253.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 50.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 253.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 266.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 304.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 -1> | 233.0 |
C (mp-66) | <1 0 0> | <1 1 1> | 266.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 253.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 253.4 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 104.9 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 123.2 |
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 |
---|---|---|---|
H5NO (mp-625924) | 0.6628 | 0.004 | 3 |
CsH5O3 (mp-541005) | 0.6332 | 0.000 | 3 |
Ca(H8O5)2 (mp-626563) | 0.5579 | 0.051 | 3 |
NaH9O5 (mp-625455) | 0.5782 | 0.050 | 3 |
Ag(H7O4)2 (mp-777775) | 0.6517 | 0.069 | 3 |
BaZn2H16O11 (mp-707945) | 0.6299 | 0.537 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.7327 | 0.018 | 4 |
NaZn(H3O2)3 (mp-708035) | 0.6412 | 0.032 | 4 |
NaAsH4O5 (mp-559005) | 0.7316 | 0.008 | 4 |
MnH6SO6 (mp-735543) | 0.7332 | 0.260 | 4 |
H2O (mp-684678) | 0.6485 | 0.470 | 2 |
H11O8 (mp-32854) | 0.6760 | 0.073 | 2 |
MoH8N2O5F2 (mp-743587) | 0.5720 | 0.461 | 5 |
Sb2H10C3NCl9 (mp-677704) | 0.7350 | 0.915 | 5 |
Na3PH24SO15 (mp-695398) | 0.7297 | 0.166 | 5 |
KZnH4Br3O2 (mp-720912) | 0.7249 | 0.016 | 5 |
K2ZnH12(SO7)2 (mp-655078) | 0.7368 | 0.546 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H O |
Final Energy/Atom-4.8812 eV |
Corrected Energy-306.9190 eV
-306.9190 eV = -292.8732 eV (uncorrected energy) - 14.0458 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)