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-1.047 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 Gap0.747 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.001 | 170.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.004 | 227.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.004 | 196.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.004 | 227.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.008 | 227.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.010 | 227.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.013 | 56.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.017 | 227.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.017 | 170.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.024 | 227.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.030 | 56.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.033 | 254.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.038 | 245.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.040 | 343.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.064 | 284.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.065 | 254.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.068 | 343.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.075 | 56.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.075 | 254.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.079 | 56.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.084 | 254.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.088 | 227.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.091 | 170.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.097 | 284.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.098 | 225.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.099 | 147.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.103 | 227.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.122 | 225.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.124 | 227.3 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.131 | 341.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.137 | 227.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.137 | 341.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.151 | 225.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.160 | 284.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.162 | 254.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.163 | 98.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.165 | 196.0 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.168 | 227.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.183 | 147.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.187 | 227.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.189 | 300.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.203 | 225.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.222 | 196.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.230 | 225.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.232 | 294.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.237 | 196.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.246 | 254.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.251 | 284.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.265 | 227.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.266 | 343.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 31 | 25 | 0 | 0 | 0 |
31 | 80 | 25 | 0 | 0 | 0 |
25 | 25 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.6 | -5.1 | -3.4 | 0 | 0 | 0 |
-5.1 | 15.6 | -3.4 | 0 | 0 | 0 |
-3.4 | -3.4 | 14.8 | 0 | 0 | 0 |
0 | 0 | 0 | 35.1 | 0 | 0 |
0 | 0 | 0 | 0 | 35.1 | 0 |
0 | 0 | 0 | 0 | 0 | 41.4 |
Shear Modulus GV27 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.11415 | 0.11415 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.11415 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.16144 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.46 | 0.00 | 0.00 |
0.00 | 6.46 | 0.00 |
0.00 | 0.00 | 9.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.70 | 0.00 | 0.00 |
0.00 | 10.70 | 0.00 |
0.00 | 0.00 | 16.96 |
Polycrystalline dielectric constant
εpoly∞
7.48
|
Polycrystalline dielectric constant
εpoly
12.79
|
Refractive Index n2.73 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv P |
Final Energy/Atom-4.5984 eV |
Corrected Energy-55.1809 eV
-55.1809 eV = -55.1809 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)