Final Magnetic Moment0.207 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-0.343 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. |
Density6.00 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.001 | 164.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.006 | 219.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.016 | 219.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.016 | 219.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.019 | 164.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.028 | 185.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.039 | 164.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.041 | 132.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.064 | 219.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.076 | 132.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.077 | 321.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.087 | 185.6 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 0.101 | 243.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.101 | 275.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.110 | 229.6 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.116 | 243.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.119 | 185.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.124 | 212.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.144 | 344.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.145 | 164.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.147 | 229.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.150 | 265.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.153 | 229.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.155 | 291.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.155 | 132.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.166 | 265.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.166 | 79.5 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.167 | 265.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.171 | 53.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.179 | 291.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.182 | 265.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.183 | 185.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.184 | 132.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.192 | 185.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.194 | 344.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.196 | 185.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.199 | 219.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.199 | 132.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.201 | 132.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.211 | 185.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.216 | 214.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.218 | 183.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.224 | 318.2 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.225 | 91.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.226 | 344.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.240 | 265.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.244 | 212.1 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.250 | 229.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.253 | 344.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.259 | 229.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 76 | 69 | 0 | 0 | 0 |
76 | 179 | 69 | 0 | 0 | 0 |
69 | 69 | 174 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.4 | -2.3 | -2 | 0 | 0 | 0 |
-2.3 | 7.4 | -2 | 0 | 0 | 0 |
-2 | -2 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 20.4 | 0 |
0 | 0 | 0 | 0 | 0 | 19.4 |
Shear Modulus GV51 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.29 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Al Co |
Final Energy/Atom-7.6635 eV |
Corrected Energy-68.9712 eV
-68.9712 eV = -68.9712 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)