material
HfZrO4
ID:
mp-781634
DOI:
10.17188/1307511
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-3.870 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density8.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrO2 + HfO2 |
Band Gap3.882 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 157.7 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 224.5 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 315.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 149.7 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.3 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 224.5 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 299.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 262.8 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 262.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 224.5 |
| Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 224.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 91.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 262.8 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 224.5 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 74.8 |
| BN (mp-984) | <1 0 1> | <1 0 -1> | 299.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 91.4 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 299.3 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 224.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.8 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 299.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 224.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 262.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 262.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 224.5 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 224.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 262.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 91.4 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 149.7 |
| LiF (mp-1138) | <1 1 0> | <1 1 -1> | 211.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.6 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 224.5 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 262.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 262.8 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 157.7 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 149.2 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 274.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 210.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 224.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 262.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 262.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 274.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 262.8 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 210.3 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CeZrO4 (mp-1019596) | 0.3336 | 0.043 | 3 |
| CeZr3O8 (mp-1019600) | 0.3195 | 0.045 | 3 |
| Ce5Zr3O16 (mp-1019595) | 0.2935 | 0.040 | 3 |
| Ce3ZrO8 (mp-1019591) | 0.3443 | 0.033 | 3 |
| Ce3Zr5O16 (mp-1019589) | 0.3189 | 0.046 | 3 |
| PbF2 (mp-685150) | 0.6014 | 0.003 | 2 |
| MnF2 (mp-615152) | 0.2608 | 0.052 | 2 |
| BiO2 (mvc-9645) | 0.6887 | 0.072 | 2 |
| CeSe2 (mp-1080348) | 0.7002 | 0.014 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Zr_sv O |
Final Energy/Atom-9.7845 eV |
Corrected Energy-246.0635 eV
-246.0635 eV = -234.8269 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)