Final Magnetic Moment0.001 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-1.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density6.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr3O |
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 MauguinP6322 [182] |
HallP 6c 2c |
Point Group622 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Au (mp-81) | <1 1 1> | <0 0 1> | 0.000 | 361.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.010 | 256.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.022 | 148.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.023 | 361.7 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.045 | 154.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.048 | 118.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.049 | 118.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.050 | 154.2 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 0.060 | 233.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.062 | 111.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.070 | 162.7 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.070 | 203.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.071 | 194.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.082 | 111.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.083 | 361.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.088 | 139.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.089 | 154.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.093 | 27.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.100 | 83.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.111 | 194.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.114 | 267.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.117 | 27.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.128 | 207.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.130 | 203.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.131 | 194.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.135 | 333.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.142 | 284.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.142 | 178.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.143 | 162.7 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.144 | 325.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.148 | 326.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.151 | 203.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.153 | 326.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.154 | 207.7 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.158 | 284.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.161 | 326.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.161 | 326.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.164 | 325.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.181 | 326.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 0.185 | 233.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 0.189 | 175.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.191 | 55.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.194 | 154.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.197 | 162.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.204 | 89.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.213 | 27.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 0.215 | 292.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.217 | 326.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.218 | 55.6 |
Si (mp-149) | <1 1 0> | <1 1 1> | 0.226 | 292.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 114 | 92 | 0 | 0 | 0 |
114 | 192 | 92 | 0 | 0 | 0 |
92 | 92 | 224 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -4.2 | -1.8 | 0 | 0 | 0 |
-4.2 | 8.5 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 13.8 | 0 | 0 |
0 | 0 | 0 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0 | 0 | 25.5 |
Shear Modulus GV57 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR134 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH134 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PdPtF6 (mp-8547) | 0.3038 | 0.000 | 3 |
ThSnI6 (mp-28815) | 0.2277 | 0.021 | 3 |
NiPtF6 (mp-558838) | 0.3008 | 0.000 | 3 |
NiPtF6 (mp-612185) | 0.2985 | 0.000 | 3 |
LiAuF6 (mp-1079483) | 0.2992 | 0.000 | 3 |
IrF3 (mp-2437) | 0.1101 | 0.000 | 2 |
Zr3O (mp-14024) | 0.1116 | 0.000 | 2 |
Zr3O (mp-561418) | 0.0500 | 0.000 | 2 |
RhF3 (mp-2068) | 0.1130 | 0.000 | 2 |
Pd3N (mp-1078568) | 0.1193 | 0.230 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv O |
Final Energy/Atom-9.0171 eV |
Corrected Energy-73.5414 eV
-73.5414 eV = -72.1368 eV (uncorrected energy) - 1.4046 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)