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-3.459 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.881 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 230.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 244.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 244.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 317.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 122.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 211.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 246.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 115.4 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 111.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 222.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 264.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 111.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 317.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 131.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 115.4 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 122.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 122.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 211.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 211.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 244.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 230.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 264.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 230.8 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 244.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 317.2 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 317.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 115.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 244.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 263.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 230.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 211.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 317.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 264.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 230.8 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 263.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 317.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 115.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 246.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 -1> | 122.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 -1> | 122.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 105.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 264.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
151 | 60 | 52 | 0 | -10 | 0 |
60 | 189 | 51 | 0 | 3 | 0 |
52 | 51 | 170 | 0 | -5 | 0 |
0 | 0 | 0 | 43 | 0 | -1 |
-10 | 3 | -5 | 0 | 30 | 0 |
0 | 0 | 0 | -1 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.3 | -2.2 | -1.8 | 0 | 2.7 | 0 |
-2.2 | 6.4 | -1.3 | 0 | -1.7 | 0 |
-1.8 | -1.3 | 6.8 | 0 | 0.8 | 0 |
0 | 0 | 0 | 23.2 | 0 | 0.5 |
2.7 | -1.7 | 0.8 | 0 | 34.6 | 0 |
0 | 0 | 0 | 0.5 | 0 | 18.1 |
Shear Modulus GV49 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy0.46 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaAlO3 (mp-780422) | 0.4601 | 0.036 | 3 |
CaGeO3 (mp-17761) | 0.4322 | 0.000 | 3 |
CdSiO3 (mp-560560) | 0.5231 | 0.000 | 3 |
LaAlO3 (mp-768417) | 0.5393 | 0.031 | 3 |
CaSiO3 (mp-4429) | 0.0092 | 0.000 | 3 |
Li2Ca4Si4O13 (mp-556137) | 0.5974 | 0.005 | 4 |
CaCuP2O7 (mvc-1072) | 0.5952 | 0.044 | 4 |
Ca3HfSi2O9 (mp-15003) | 0.6161 | 0.000 | 4 |
Na2Ti2Si2O9 (mp-5996) | 0.6382 | 0.000 | 4 |
Ca3ZrSi2O9 (mp-15004) | 0.6263 | 0.000 | 4 |
NaZnMoHO5 (mp-540607) | 0.7163 | 0.007 | 5 |
CaNiSbP2O9 (mvc-8629) | 0.6552 | 0.075 | 5 |
Ca7NbSi4O17F (mp-542863) | 0.7105 | 0.000 | 5 |
CaNiBiP2O9 (mvc-8742) | 0.6990 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si O |
Final Energy/Atom-7.4908 eV |
Corrected Energy-474.1792 eV
Uncorrected energy = -449.4472 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Corrected energy = -474.1792 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)