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-3.479 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.141 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.003 | 279.0 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.005 | 275.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.014 | 232.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.016 | 232.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 0.020 | 260.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 0.021 | 321.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.025 | 257.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.034 | 186.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 0.036 | 321.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 0.038 | 257.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.042 | 139.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.052 | 279.0 |
TiO2 (mp-390) | <1 0 0> | <0 1 1> | 0.057 | 257.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.057 | 325.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.058 | 232.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.059 | 264.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.060 | 304.9 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.062 | 152.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.063 | 93.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.064 | 232.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.068 | 275.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.076 | 46.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 0.079 | 193.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.083 | 222.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.088 | 304.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.091 | 176.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.096 | 325.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.096 | 325.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.098 | 232.5 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.100 | 264.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.105 | 325.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.111 | 152.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.115 | 275.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.117 | 139.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 -1> | 0.118 | 195.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.119 | 311.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.122 | 232.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 -1> | 0.125 | 260.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 0.127 | 195.1 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.128 | 275.1 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.130 | 311.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.137 | 275.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.139 | 139.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.142 | 321.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 0.143 | 257.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.146 | 46.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.156 | 279.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.158 | 186.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.165 | 139.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.166 | 264.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 39 | 53 | 0 | -0 | 0 |
39 | 138 | 66 | 0 | 4 | 0 |
53 | 66 | 157 | 0 | -7 | 0 |
0 | 0 | 0 | 40 | 0 | -3 |
-0 | 4 | -7 | 0 | 53 | 0 |
0 | 0 | 0 | -3 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.1 | -1.4 | -2.5 | 0 | -0.1 | 0 |
-1.4 | 9.4 | -3.5 | 0 | -1.1 | 0 |
-2.5 | -3.5 | 8.7 | 0 | 1.3 | 0 |
0 | 0 | 0 | 24.8 | 0 | 1.4 |
-0.1 | -1.1 | 1.3 | 0 | 19 | 0 |
0 | 0 | 0 | 1.4 | 0 | 21.7 |
Shear Modulus GV46 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(FeO2)2 (mp-578784) | 0.4363 | 0.005 | 3 |
Fe(BO2)2 (mp-566036) | 0.3523 | 0.014 | 3 |
EuAl2O4 (mp-1019732) | 0.1236 | 0.000 | 3 |
CaAl2O4 (mp-14600) | 0.3904 | 0.002 | 3 |
Sr(GaO2)2 (mp-4851) | 0.3996 | 0.000 | 3 |
Li2CoSi3O8 (mp-764963) | 0.5103 | 0.085 | 4 |
Li2MnSi3O8 (mp-767695) | 0.5240 | 0.085 | 4 |
LiFeSi3O8 (mp-761450) | 0.5827 | 0.069 | 4 |
NaAlSiO4 (mp-560334) | 0.5769 | 0.000 | 4 |
Na2Al2Si3O10 (mp-1020141) | 0.5823 | 0.044 | 4 |
KNa3Al4(GeO4)4 (mp-573281) | 0.7116 | 0.333 | 5 |
KLiZnP2O7 (mp-554164) | 0.7391 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6933 | 0.003 | 5 |
CaMn2Be3(SiO4)3 (mvc-16566) | 0.7213 | 0.000 | 5 |
CaMn2Be3(SiO4)3 (mp-19548) | 0.7262 | 0.000 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.7101 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Al O |
Final Energy/Atom-7.2055 eV |
Corrected Energy-212.9893 eV
-212.9893 eV = -201.7527 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)