material

HfZrO4

ID:

mp-754478

DOI:

10.17188/1289441


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.887 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.040 eV

The 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.

Density
7.10 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZrO2 + HfO2
Band Gap
3.435 eV

In 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.

Space Group

Hermann Mauguin
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 1 0> 0.006 191.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.007 191.2
Si (mp-149) <1 0 0> <0 0 1> 0.009 239.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.012 239.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.022 95.6
Cu (mp-30) <1 1 0> <0 1 0> 0.028 202.6
PbS (mp-21276) <1 1 0> <0 1 0> 0.055 202.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.057 191.9
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.060 212.0
GaN (mp-804) <1 1 0> <0 1 0> 0.060 292.6
Mg (mp-153) <1 1 1> <0 0 1> 0.073 239.9
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.083 223.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.098 270.6
InP (mp-20351) <1 1 0> <0 1 0> 0.098 202.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.100 318.6
ZnO (mp-2133) <1 1 1> <0 1 1> 0.105 159.0
TiO2 (mp-390) <1 0 1> <0 1 1> 0.108 159.0
CdSe (mp-2691) <1 0 0> <1 1 0> 0.112 191.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.113 239.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.120 159.3
Mg (mp-153) <1 1 0> <0 1 0> 0.134 202.6
BN (mp-984) <1 1 0> <0 1 1> 0.144 265.0
C (mp-48) <1 0 1> <1 1 0> 0.153 159.3
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.153 288.0
AlN (mp-661) <1 1 1> <1 1 0> 0.157 286.8
GaSb (mp-1156) <1 0 0> <1 1 0> 0.158 191.2
C (mp-48) <0 0 1> <1 1 0> 0.165 254.9
Al (mp-134) <1 1 1> <1 1 0> 0.166 223.0
MgO (mp-1265) <1 1 0> <0 1 0> 0.175 202.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.194 223.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.194 239.9
C (mp-66) <1 0 0> <0 1 0> 0.198 202.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.203 159.3
ZnO (mp-2133) <1 0 1> <0 1 0> 0.204 157.5
Cu (mp-30) <1 0 0> <1 1 0> 0.204 159.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.205 191.2
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.225 212.0
PbSe (mp-2201) <1 0 0> <1 1 0> 0.226 191.2
AlN (mp-661) <1 0 0> <0 1 1> 0.227 265.0
SiC (mp-8062) <1 1 0> <0 1 0> 0.227 247.6
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.240 159.3
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.246 223.0
TePb (mp-19717) <1 0 0> <1 1 0> 0.251 127.4
GaN (mp-804) <1 0 0> <0 1 0> 0.255 67.5
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.256 135.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.277 202.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.286 159.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.287 191.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.290 239.9
CdS (mp-672) <1 1 0> <0 1 0> 0.296 202.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
414 21 147 0 0 0
21 406 136 0 0 0
147 136 445 0 0 0
0 0 0 91 0 0
0 0 0 0 100 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
2.8 0.2 -1 0 0 0
0.2 2.8 -0.9 0 0 0
-1 -0.9 2.8 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10 0
0 0 0 0 0 25.8
Shear Modulus GV
110 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
1.66
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2AgF6 (mp-765413) 0.0920 0.000 3
TaCrO4 (mp-770596) 0.0540 0.023 3
MnCoO4 (mp-761556) 0.0640 0.306 3
CrSbO4 (mp-774944) 0.0831 0.000 3
Cr2TeO6 (mp-774977) 0.0946 0.000 3
Ta2CrNO5 (mp-782717) 0.2254 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2338 0.005 4
LiV3(OF3)2 (mp-868491) 0.2166 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2265 0.022 4
Ta2CrNO5 (mp-849504) 0.1801 0.065 4
ZrO2 (mp-775909) 0.0411 0.050 2
IrCl2 (mp-862845) 0.1126 0.475 2
CeSe2 (mp-1080268) 0.0374 0.124 2
CeSe2 (mp-1080327) 0.0982 0.124 2
CeSe2 (mp-1080630) 0.1155 0.129 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Zr_sv O
Final Energy/Atom
-9.8019 eV
Corrected Energy
-61.5597 eV
Uncorrected energy = -58.8117 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -61.5597 eV

Detailed input parameters and outputs for all calculations


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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)