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-0.898 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. |
Density7.46 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.000 | 87.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.000 | 37.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.005 | 87.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.006 | 74.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.010 | 237.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.029 | 162.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.047 | 193.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.051 | 102.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.054 | 271.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.056 | 252.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.057 | 271.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.065 | 12.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.069 | 87.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.072 | 237.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.074 | 133.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.077 | 87.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.078 | 222.2 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.081 | 199.8 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.086 | 251.8 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.089 | 271.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.091 | 237.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.095 | 87.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.097 | 222.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.099 | 162.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.107 | 271.4 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.109 | 187.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.109 | 187.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.113 | 153.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.123 | 187.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.124 | 174.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.125 | 251.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.128 | 155.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.134 | 187.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.136 | 128.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.136 | 192.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 0.138 | 205.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.140 | 271.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.143 | 112.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.146 | 296.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 0.148 | 174.4 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.159 | 199.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.162 | 199.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.168 | 200.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.173 | 100.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.175 | 340.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.181 | 37.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.184 | 251.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.191 | 271.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.191 | 187.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.192 | 222.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
129 | 56 | 76 | 0 | 0 | 0 |
56 | 129 | 76 | 0 | 0 | 0 |
76 | 76 | 185 | 0 | 0 | 0 |
0 | 0 | 0 | 99 | 0 | 0 |
0 | 0 | 0 | 0 | 99 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -2.8 | -3.4 | 0 | 0 | 0 |
-2.8 | 11 | -3.4 | 0 | 0 | 0 |
-3.4 | -3.4 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 10.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 27.5 |
Shear Modulus GV62 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy1.34 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbSe2 (mp-7939) | 0.6604 | 0.000 | 3 |
NaNbS2 (mp-7937) | 0.6825 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.6612 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6443 | 0.276 | 3 |
FeWN2 (mp-29076) | 0.6869 | 0.290 | 3 |
WN (mp-991) | 0.0807 | 0.288 | 2 |
TcN (mp-998900) | 0.0203 | 0.331 | 2 |
TcB (mp-1002188) | 0.0194 | 0.103 | 2 |
TaS (mp-10628) | 0.0575 | 0.221 | 2 |
NbS (mp-2243) | 0.1342 | 0.083 | 2 |
Xe (mp-979286) | 0.7378 | 0.006 | 1 |
N2 (mp-1061298) | 0.3218 | 0.000 | 1 |
Li (mp-604313) | 0.6815 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Te |
Final Energy/Atom-6.7431 eV |
Corrected Energy-13.4862 eV
-13.4862 eV = -13.4862 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)