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-3.891 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density11.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfO2 |
Band Gap3.393 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 230.2 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 313.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 185.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 162.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 121.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 203.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 92.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 337.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 0> | 210.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 121.8 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 285.2 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 184.2 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 85.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 129.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 185.2 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 168.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 108.4 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 121.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 185.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 114.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 325.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 144.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 129.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 144.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 162.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 121.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 129.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 84.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 325.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 284.3 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 259.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 36.1 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 260.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 285.2 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 260.2 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 325.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 238.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.7 |
C (mp-48) | <1 0 0> | <0 1 0> | 173.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 151.8 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 151.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 240.8 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 325.3 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 260.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 92.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 230.2 |
C (mp-48) | <0 0 1> | <0 1 1> | 85.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
459 | 181 | 154 | 0 | 0 | 0 |
181 | 366 | 122 | 0 | 0 | 0 |
154 | 122 | 326 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 133 | 0 |
0 | 0 | 0 | 0 | 0 | 76 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -1.1 | -1 | 0 | 0 | 0 |
-1.1 | 3.6 | -0.8 | 0 | 0 | 0 |
-1 | -0.8 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 17.8 | 0 | 0 |
0 | 0 | 0 | 0 | 7.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.2 |
Shear Modulus GV99 GPa |
Bulk Modulus KV229 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR221 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KRbS (mp-28760) | 0.4431 | 0.008 | 3 |
PbBrCl (mp-22997) | 0.3782 | 0.010 | 3 |
FeCoP (mp-1095664) | 0.4405 | 0.056 | 3 |
VAsRh (mp-934092) | 0.4040 | 0.002 | 3 |
VAsRh (mp-20395) | 0.3787 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.6493 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.6655 | 0.005 | 4 |
K2LiInAs2 (mp-505431) | 0.7286 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6746 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.7280 | 0.000 | 4 |
BaI2 (mp-23260) | 0.2039 | 0.000 | 2 |
ZrO2 (mp-963) | 0.0322 | 0.103 | 2 |
Li2O (mp-755894) | 0.2262 | 0.085 | 2 |
CaF2 (mp-10464) | 0.1343 | 0.052 | 2 |
EuCl2 (mp-22887) | 0.1754 | 0.003 | 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-10.0402 eV |
Corrected Energy-126.1011 eV
-126.1011 eV = -120.4828 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)