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-3.941 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density10.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfO2 |
Band Gap3.912 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.001 | 109.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.001 | 109.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.005 | 178.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.013 | 109.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.014 | 267.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.020 | 128.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.024 | 178.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.027 | 128.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.029 | 128.8 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.041 | 180.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.044 | 128.8 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.045 | 133.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.047 | 109.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.053 | 231.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.057 | 36.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.061 | 206.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.062 | 133.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.065 | 25.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.066 | 72.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.068 | 178.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.071 | 133.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.093 | 109.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.099 | 128.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.104 | 223.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.114 | 182.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.114 | 109.3 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.116 | 180.3 |
GaSb (mp-1156) | <1 0 0> | <1 1 1> | 0.119 | 312.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.146 | 283.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.150 | 283.3 |
CdSe (mp-2691) | <1 0 0> | <1 1 1> | 0.155 | 312.2 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.162 | 291.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.168 | 133.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.173 | 109.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.174 | 128.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.175 | 72.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.192 | 231.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.195 | 128.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.201 | 128.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.213 | 206.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.216 | 109.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.230 | 51.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.238 | 36.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.243 | 283.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.250 | 44.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.257 | 109.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.264 | 206.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.264 | 145.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.268 | 109.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.272 | 25.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
559 | 93 | 93 | 0 | 0 | 0 |
93 | 559 | 93 | 0 | 0 | 0 |
93 | 93 | 559 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.9 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 1.9 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.5 | 0 | 0 |
0 | 0 | 0 | 0 | 14.5 | 0 |
0 | 0 | 0 | 0 | 0 | 14.5 |
Shear Modulus GV135 GPa |
Bulk Modulus KV248 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR248 GPa |
Shear Modulus GVRH115 GPa |
Bulk Modulus KVRH248 GPa |
Elastic Anisotropy2.00 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlAgB (mp-631568) | 0.0000 | 0.912 | 3 |
VFeTe (mp-961656) | 0.0000 | 0.167 | 3 |
MnFeTe (mp-1008872) | 0.0000 | 0.122 | 3 |
CrCoTe (mp-1009593) | 0.0000 | 0.199 | 3 |
TmSbPd (mp-1018118) | 0.0000 | 0.231 | 3 |
ThO2 (mp-643) | 0.0000 | 0.000 | 2 |
Mn2Sb (mp-1008891) | 0.0000 | 0.314 | 2 |
Mn2Sb (mp-1008875) | 0.0000 | 0.314 | 2 |
Ti2Al (mp-1008753) | 0.0000 | 0.894 | 2 |
PdN2 (mp-1008820) | 0.0000 | 1.401 | 2 |
Explore more synthesis descriptions for materials of composition HfO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv O |
Final Energy/Atom-10.0908 eV |
Corrected Energy-31.6769 eV
-31.6769 eV = -30.2723 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)