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-4.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density10.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfO2 |
Band Gap4.386 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1> | <0 1 0> | 0.015 | 132.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.015 | 184.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.015 | 132.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.021 | 127.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.022 | 204.6 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.022 | 179.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.022 | 25.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.026 | 127.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.026 | 110.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.031 | 301.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.035 | 127.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.060 | 150.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.063 | 132.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.071 | 230.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.073 | 263.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.084 | 184.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 0.085 | 292.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.090 | 212.5 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.094 | 230.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.102 | 127.9 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 0.102 | 184.4 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.113 | 226.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 0.117 | 110.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 0.120 | 221.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.127 | 113.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.137 | 75.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.142 | 110.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.142 | 132.8 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 0.152 | 184.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 0.154 | 159.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.155 | 230.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.157 | 111.0 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 0.162 | 258.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.167 | 127.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.170 | 318.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.189 | 127.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.193 | 79.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.195 | 187.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 0.197 | 184.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.199 | 76.7 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.206 | 184.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.208 | 182.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.219 | 127.9 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.222 | 227.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.233 | 239.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.236 | 111.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.243 | 127.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.252 | 281.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.255 | 318.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.260 | 73.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
395 | 103 | 130 | 0 | 0 | 0 |
103 | 352 | 138 | 0 | 0 | 0 |
130 | 138 | 403 | 0 | 0 | 0 |
0 | 0 | 0 | 121 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.6 | -0.8 | 0 | 0 | 0 |
-0.6 | 3.4 | -1 | 0 | 0 | 0 |
-0.8 | -1 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV109 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR104 GPa |
Bulk Modulus KR209 GPa |
Shear Modulus GVRH106 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-1.13432 | -1.85362 | -1.44900 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.35449 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.62787 | 0.00000 |
Piezoelectric Modulus ‖eij‖max2.61193 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.92 | 0.00 | 0.00 |
0.00 | 4.96 | 0.00 |
0.00 | 0.00 | 5.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.76 | 0.00 | 0.00 |
0.00 | 20.74 | 0.00 |
0.00 | 0.00 | 25.02 |
Polycrystalline dielectric constant
εpoly∞
5.01
|
Polycrystalline dielectric constant
εpoly
23.17
|
Refractive Index n2.24 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr11VO24 (mp-861249) | 0.5235 | 0.021 | 3 |
BiOF (mp-753478) | 0.4790 | 0.019 | 3 |
CeZr7O16 (mp-752503) | 0.4550 | 0.024 | 3 |
CeZr11O24 (mp-752706) | 0.4538 | 0.017 | 3 |
Zr15VO32 (mp-765884) | 0.4853 | 0.015 | 3 |
KLiNiO2 (mp-776912) | 0.7463 | 0.058 | 4 |
Rb2O (mp-776890) | 0.3268 | 0.014 | 2 |
SnO2 (mp-560417) | 0.3255 | 0.134 | 2 |
HfO2 (mp-1858) | 0.2955 | 0.024 | 2 |
CeSe2 (mp-1080297) | 0.2898 | 0.047 | 2 |
ZrO2 (mp-556605) | 0.1089 | 0.022 | 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-10.1509 eV |
Corrected Energy-127.4290 eV
-127.4290 eV = -121.8107 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)