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-0.204 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. |
Density9.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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] |
---|---|---|---|---|
LaF3 (mp-905) | <1 1 1> | <0 0 1> | -0.249 | 207.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | -0.226 | 207.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | -0.175 | 147.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | -0.144 | 266.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | -0.049 | 147.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.000 | 207.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.000 | 207.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.002 | 118.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.004 | 88.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.006 | 307.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.006 | 77.0 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.007 | 266.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.008 | 88.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.013 | 88.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.013 | 222.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.017 | 156.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.018 | 266.6 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.020 | 266.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.022 | 222.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.025 | 307.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.033 | 266.3 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 0> | 0.036 | 153.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.038 | 117.5 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.040 | 88.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.044 | 282.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.046 | 195.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.047 | 333.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.048 | 128.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.050 | 177.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.050 | 77.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.051 | 205.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 0.052 | 266.9 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.057 | 234.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.061 | 311.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.062 | 160.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.076 | 307.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.085 | 179.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.086 | 195.8 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.086 | 266.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.086 | 207.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.092 | 333.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.093 | 352.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.098 | 282.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.103 | 205.2 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.107 | 311.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.108 | 29.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.109 | 266.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.111 | 205.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.111 | 266.6 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.113 | 266.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 128 | 69 | 0 | 0 | 0 |
128 | 109 | 69 | 0 | 0 | 0 |
69 | 69 | 176 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | -9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-23.9 | 29.4 | -2.2 | 0 | 0 | 0 |
29.4 | -23.9 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | -106.7 |
Shear Modulus GV23 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR-35 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH-6 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy-8.27 |
Poisson's Ratio0.53 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.5822 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4360 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5273 | 0.193 | 4 |
SmCd3 (mp-979465) | 0.0672 | 0.000 | 2 |
Ac3Hg (mp-985291) | 0.1105 | 0.068 | 2 |
Sr3As (mp-971740) | 0.1134 | 0.376 | 2 |
PuAu3 (mp-861592) | 0.0825 | 0.000 | 2 |
ScZn3 (mp-862260) | 0.0800 | 0.000 | 2 |
Hg (mp-975272) | 0.3946 | 0.001 | 1 |
K (mp-972981) | 0.4278 | 0.008 | 1 |
Tl (mp-972351) | 0.3677 | 0.000 | 1 |
Hg (mp-569360) | 0.3578 | 0.001 | 1 |
Eu (mp-1057315) | 0.4128 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Zn |
Final Energy/Atom-3.6383 eV |
Corrected Energy-29.1060 eV
-29.1060 eV = -29.1060 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)