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-2.197 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.266 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 142.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 311.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 228.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 259.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 203.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 101.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 207.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 259.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 259.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 311.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 228.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 259.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 311.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 101.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 101.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 279.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 228.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 207.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 311.9 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 228.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 311.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 114.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 311.9 |
Si (mp-149) | <1 1 1> | <1 0 0> | 101.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 213.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 186.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 311.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 207.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 259.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 155.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 142.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 114.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 259.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 228.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 207.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 311.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 279.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 207.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 259.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 114.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 203.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 311.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 186.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 186.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 259.9 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 104.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 279.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 279.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co5P4(HO2)10 (mp-743741) | 0.6461 | 0.187 | 4 |
LiP4WO12 (mp-763383) | 0.6287 | 0.107 | 4 |
Na2PH3O5 (mp-644245) | 0.5985 | 0.008 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.6154 | 0.186 | 4 |
Mn5P4(HO2)10 (mp-744430) | 0.6475 | 0.003 | 4 |
Li3Mn2P4HO14 (mp-780148) | 0.6262 | 0.050 | 5 |
Na2ZnP2(H5O6)2 (mp-707459) | 0.5970 | 0.016 | 5 |
LiMnP2HO7 (mp-780113) | 0.6004 | 0.067 | 5 |
K2CuH12(SeO7)2 (mp-554335) | 0.5717 | 0.005 | 5 |
LiVP2H5O9 (mp-774186) | 0.6094 | 0.099 | 5 |
K3Na3TeP6(HO4)6 (mp-707985) | 0.7336 | 0.059 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5886 | 0.052 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H O |
Final Energy/Atom-5.9704 eV |
Corrected Energy-404.0874 eV
Uncorrected energy = -382.1034 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -404.0874 eV
|
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)