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-1.473 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.330 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 MauguinPnnm [58] |
Hall-P 2 2n |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 210.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 210.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 105.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 210.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 151.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 292.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 303.6 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 210.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 210.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 227.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 303.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 227.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 227.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 274.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 292.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 210.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 274.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 210.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 303.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 303.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 210.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 227.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 303.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 182.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 292.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 146.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 210.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 219.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 151.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 274.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 227.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 303.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 151.8 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 210.7 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 105.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 219.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 274.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 219.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 227.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 303.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 303.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 274.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 182.9 |
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 |
---|---|---|---|
Na3FeSe3 (mp-5125) | 0.6430 | 0.109 | 3 |
Na2Al2As3 (mp-17473) | 0.6404 | 0.000 | 3 |
Na2Al2Sb3 (mp-30039) | 0.6351 | 0.000 | 3 |
Na2MnO2 (mp-565246) | 0.5604 | 0.006 | 3 |
Na2Ga2As3 (mp-15431) | 0.6123 | 0.000 | 3 |
Na2Li3GaO4 (mp-540945) | 0.2129 | 0.000 | 4 |
Na2Li3CoO4 (mp-540990) | 0.2430 | 0.075 | 4 |
Na2Li3FeO4 (mp-560846) | 0.2322 | 0.152 | 4 |
Na2Li3FeO4 (mp-649178) | 0.2326 | 0.152 | 4 |
K2Na3InO4 (mp-504962) | 0.2977 | 0.000 | 4 |
Nd2O3 (mp-556995) | 0.7125 | 0.028 | 2 |
Pr2O3 (mp-555159) | 0.7138 | 0.026 | 2 |
Pm2O3 (mp-556584) | 0.7130 | 0.031 | 2 |
Sm2O3 (mp-1745) | 0.7139 | 0.032 | 2 |
P3Ru (mp-28400) | 0.7086 | 0.000 | 2 |
Li4Ca2Mg(SiN3)2 (mp-1020016) | 0.7335 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Tl_d O |
Final Energy/Atom-4.0229 eV |
Corrected Energy-171.9098 eV
Uncorrected energy = -160.9178 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -171.9098 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)