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 OrderingNon-magnetic |
Formation Energy / Atom-1.413 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.952 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 108.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 108.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.000 | 108.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 108.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.001 | 108.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.001 | 216.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.001 | 117.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.001 | 108.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.002 | 231.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.003 | 324.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.003 | 324.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.003 | 117.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.004 | 139.1 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.006 | 231.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.008 | 241.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.009 | 108.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.012 | 235.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.012 | 324.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.016 | 139.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.016 | 324.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.018 | 324.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.020 | 185.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.022 | 241.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.023 | 139.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.028 | 278.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.032 | 278.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.034 | 324.6 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.034 | 231.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.054 | 324.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.064 | 241.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.081 | 324.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.082 | 324.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.091 | 278.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.091 | 324.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.101 | 324.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.117 | 231.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.120 | 324.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.122 | 139.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.128 | 139.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.130 | 139.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.148 | 185.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.164 | 185.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.165 | 231.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.169 | 46.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.174 | 324.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.176 | 185.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.177 | 324.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.179 | 241.0 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.181 | 324.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.219 | 324.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 0 | -0 | 0 | 0 |
1 | 1 | 0 | 0 | -0 | 0 |
0 | 0 | 39 | -0 | 0 | 0 |
-0 | -0 | -0 | 0 | 0 | 0 |
0 | -0 | 0 | 0 | 0 | -0 |
0 | 0 | 0 | 0 | -0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2151.3 | -1410.6 | -7.1 | 0 | 0 | 0 |
-1410.6 | 2151.3 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 26.1 | 0 | 0 | 0 |
0 | 0 | 0 | 3786.8 | 0 | 0 |
0 | 0 | 0 | 0 | 3786.8 | 0 |
0 | 0 | 0 | 0 | 0 | 7123.8 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH3 GPa |
Elastic Anisotropy62.00 |
Poisson's Ratio0.27 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 I |
Final Energy/Atom-3.7466 eV |
Corrected Energy-29.9732 eV
-29.9732 eV = -29.9732 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)