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 OrderingNon-magnetic |
Formation Energy / Atom-3.780 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrO2 |
Band Gap4.223 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 0 0> | 0.015 | 144.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.019 | 216.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.024 | 230.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.036 | 230.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.039 | 288.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.050 | 230.4 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.079 | 204.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.081 | 204.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 0.088 | 321.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.101 | 115.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.102 | 230.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.103 | 228.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.107 | 68.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 0.111 | 321.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 0.120 | 204.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 0.127 | 214.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.134 | 136.3 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.159 | 57.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.170 | 230.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.176 | 115.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 0.181 | 160.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.182 | 115.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.187 | 57.6 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.187 | 270.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.188 | 68.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.199 | 212.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.204 | 57.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 0.209 | 321.7 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.210 | 230.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.211 | 57.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.213 | 230.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.221 | 57.6 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.229 | 230.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.230 | 230.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 -1> | 0.233 | 268.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.236 | 230.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.251 | 230.4 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.255 | 230.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 -1> | 0.257 | 214.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 0.265 | 321.7 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 0.271 | 268.1 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 0.280 | 212.9 |
C (mp-66) | <1 1 1> | <1 0 -1> | 0.280 | 268.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.284 | 68.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.293 | 230.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 -1> | 0.296 | 268.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.300 | 272.5 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 0.305 | 268.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 0.330 | 214.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.334 | 230.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
240 | 112 | 126 | 0 | -20 | 0 |
112 | 257 | 91 | 0 | -17 | 0 |
126 | 91 | 282 | 0 | 29 | 0 |
0 | 0 | 0 | 35 | 0 | -4 |
-20 | -17 | 29 | 0 | 44 | 0 |
0 | 0 | 0 | -4 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -1.6 | -3 | 0 | 4.5 | 0 |
-1.6 | 5.1 | -1.1 | 0 | 1.9 | 0 |
-3 | -1.1 | 5.8 | 0 | -5.6 | 0 |
0 | 0 | 0 | 28.7 | 0 | 3.9 |
4.5 | 1.9 | -5.6 | 0 | 29 | 0 |
0 | 0 | 0 | 3.9 | 0 | 36.9 |
Shear Modulus GV51 GPa |
Bulk Modulus KV160 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR159 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH159 GPa |
Elastic Anisotropy1.49 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlAg(WO4)2 (mvc-591) | 0.6861 | 0.187 | 4 |
AlNi(WO4)2 (mvc-613) | 0.6908 | 0.231 | 4 |
AlNi(WO4)2 (mvc-16235) | 0.6902 | 0.230 | 4 |
Li2V4O5F8 (mp-764711) | 0.5577 | 0.077 | 4 |
Ag2Mo3SeO12 (mp-566624) | 0.6668 | 0.009 | 4 |
Ta2O5 (mvc-4415) | 0.5684 | 0.000 | 2 |
TiO2 (mp-554278) | 0.1253 | 0.000 | 2 |
Nb2O5 (mp-1595) | 0.5130 | 0.010 | 2 |
VO2 (mp-561637) | 0.5128 | 0.020 | 2 |
NbO2 (mp-754698) | 0.2691 | 0.099 | 2 |
DyNbO4 (mp-768227) | 0.4306 | 0.072 | 3 |
NbGaO4 (mp-7601) | 0.4864 | 0.000 | 3 |
TaFeO4 (mp-771735) | 0.4954 | 0.000 | 3 |
ReCuO4 (mp-768337) | 0.4945 | 0.077 | 3 |
V3FeO8 (mp-771199) | 0.4304 | 0.040 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv O |
Final Energy/Atom-9.4518 eV |
Corrected Energy-119.0395 eV
-119.0395 eV = -113.4212 eV (uncorrected energy) - 5.6183 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)