Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.001 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. |
Density10.51 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 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.002 | 37.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.004 | 200.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.004 | 237.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.009 | 87.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.014 | 200.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.014 | 237.7 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.030 | 251.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.037 | 200.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.041 | 200.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.055 | 200.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.064 | 262.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.067 | 12.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.076 | 237.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.081 | 87.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.095 | 87.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.101 | 87.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.102 | 312.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.106 | 162.6 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.113 | 187.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.118 | 187.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.121 | 262.7 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.125 | 251.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.137 | 187.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.138 | 187.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.141 | 237.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.152 | 337.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.156 | 112.6 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.162 | 312.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.181 | 100.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.182 | 262.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.219 | 187.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.220 | 200.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.221 | 200.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.230 | 146.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.232 | 243.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.236 | 37.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.236 | 262.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.241 | 162.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.242 | 337.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.252 | 187.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.254 | 275.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.259 | 137.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.260 | 187.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.262 | 194.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.271 | 312.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.274 | 112.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.275 | 112.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.275 | 292.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.278 | 362.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.287 | 292.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
180 | 92 | 101 | 0 | 0 | 0 |
92 | 180 | 101 | 0 | 0 | 0 |
101 | 101 | 206 | 0 | 0 | 0 |
0 | 0 | 0 | 115 | 0 | 0 |
0 | 0 | 0 | 0 | 115 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 8.6 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 8.7 | 0 | 0 |
0 | 0 | 0 | 0 | 8.7 | 0 |
0 | 0 | 0 | 0 | 0 | 22.8 |
Shear Modulus GV73 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy1.17 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Co2SbO6 (mp-19087) | 0.4141 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.3898 | 0.000 | 4 |
Na3Co2SbO6 (mp-561940) | 0.4652 | 0.098 | 4 |
Na3Mn2SbO6 (mp-985626) | 0.4899 | 0.000 | 4 |
Li4TiCo3O8 (mp-770897) | 0.4865 | 0.053 | 4 |
ZrAs (mp-1682) | 0.0140 | 0.000 | 2 |
ZrP (mp-11345) | 0.0315 | 0.000 | 2 |
TiAs (mp-1822) | 0.0275 | 0.000 | 2 |
TiP (mp-739) | 0.0069 | 0.000 | 2 |
HfP (mp-9953) | 0.0192 | 0.000 | 2 |
Mn17Nb31N48 (mp-685705) | 0.1964 | 0.209 | 3 |
YbScO2 (mp-769119) | 0.0828 | 0.064 | 3 |
MgTa2N3 (mp-39105) | 0.0496 | 0.000 | 3 |
LiNbO2 (mp-3924) | 0.1524 | 0.000 | 3 |
LiTiO2 (mp-755000) | 0.1925 | 0.053 | 3 |
Xe (mp-979286) | 0.6631 | 0.006 | 1 |
Sb (mp-632286) | 0.7172 | 0.062 | 1 |
Na (mp-999501) | 0.3964 | 0.129 | 1 |
Te (mp-570459) | 0.7256 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: As Hf_pv |
Final Energy/Atom-8.3075 eV |
Corrected Energy-66.4600 eV
-66.4600 eV = -66.4600 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)