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-1.249 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. |
Density11.04 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.010 | 69.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.023 | 158.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.026 | 138.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.032 | 29.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.046 | 208.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.047 | 69.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.051 | 188.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.060 | 347.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.065 | 158.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.075 | 347.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.078 | 276.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.086 | 307.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.088 | 347.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.109 | 307.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.110 | 29.8 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.113 | 276.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.117 | 307.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.121 | 248.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.133 | 168.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.136 | 248.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.136 | 138.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.141 | 276.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.152 | 199.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.158 | 69.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.159 | 278.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.159 | 69.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.162 | 69.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.175 | 69.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.184 | 109.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.185 | 149.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.188 | 198.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.198 | 164.5 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.219 | 347.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.227 | 188.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.236 | 69.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.236 | 164.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.238 | 268.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.242 | 119.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.275 | 268.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.283 | 307.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.284 | 178.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.286 | 347.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.288 | 278.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.295 | 188.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.304 | 69.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.310 | 268.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.312 | 158.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.313 | 278.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.314 | 288.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.317 | 129.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
197 | 84 | 93 | 0 | 0 | 0 |
84 | 197 | 93 | 0 | 0 | 0 |
93 | 93 | 260 | 0 | 0 | 0 |
0 | 0 | 0 | 98 | 0 | 0 |
0 | 0 | 0 | 0 | 98 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -2.1 | -1.7 | 0 | 0 | 0 |
-2.1 | 6.7 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 10.2 | 0 | 0 |
0 | 0 | 0 | 0 | 10.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.6 |
Shear Modulus GV76 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH131 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbSe2 (mp-7939) | 0.6009 | 0.000 | 3 |
NaNbS2 (mp-7937) | 0.6528 | 0.000 | 3 |
Re2N (mp-1018948) | 0.2990 | 0.043 | 2 |
Re2C (mp-974437) | 0.3657 | 0.000 | 2 |
BPt2 (mp-1077788) | 0.6182 | 0.000 | 2 |
Tc2N (mp-1019316) | 0.3793 | 0.000 | 2 |
Ag2F (mp-1391) | 0.5798 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv S |
Final Energy/Atom-9.0452 eV |
Corrected Energy-55.5979 eV
-55.5979 eV = -54.2709 eV (uncorrected energy) - 1.3269 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)