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-1.343 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. |
Density4.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.336 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 MauguinPnma [62] |
Hall-P 2ac 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.
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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 0 0> | <1 0 1> | 124.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 128.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 108.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 246.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 320.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 246.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 256.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 320.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 266.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 320.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 320.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 308.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 308.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 320.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 320.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 184.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 184.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 256.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 308.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 308.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 246.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 308.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 320.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 320.0 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 266.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 184.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 184.9 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 246.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 184.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 308.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 128.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 184.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 128.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 192.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 320.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 256.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 308.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 108.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 184.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 16 | 71 | 0 | 0 | 0 |
16 | 38 | -8 | 0 | 0 | 0 |
71 | -8 | 284 | 0 | 0 | 0 |
0 | 0 | 0 | 94 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -2.1 | -1.2 | 0 | 0 | 0 |
-2.1 | 27.6 | 1.3 | 0 | 0 | 0 |
-1.2 | 1.3 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.6 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 10.4 |
Shear Modulus GV82 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy3.89 |
Poisson's Ratio0.06 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YWN3 (mp-989609) | 0.6777 | 0.022 | 3 |
Na2Ti2O5 (mp-773663) | 0.7479 | 0.055 | 3 |
Sr2Ga2O5 (mp-1020723) | 0.7050 | 0.012 | 3 |
Sr(FeO2)2 (mp-31769) | 0.7121 | 0.000 | 3 |
Sr(GaO2)2 (mp-554923) | 0.6750 | 0.001 | 3 |
SrZn2(PO4)2 (mp-8810) | 0.5698 | 0.000 | 4 |
SrGa2(GeO4)2 (mp-540621) | 0.6478 | 0.000 | 4 |
SrZn2(AsO4)2 (mp-15740) | 0.5737 | 0.000 | 4 |
SrGa2(SiO4)2 (mp-14235) | 0.6371 | 0.000 | 4 |
BaZn2(AsO4)2 (mp-15739) | 0.6110 | 0.000 | 4 |
KHoCoSi2O7 (mp-735519) | 0.7038 | 0.064 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Si C N |
Final Energy/Atom-8.1519 eV |
Corrected Energy-423.8968 eV
-423.8968 eV = -423.8968 eV (uncorrected energy)
|
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)