material

HfO2
ID:

mp-741
DOI:

10.17188/1287952

Tags: Hafnium dioxide Hafnium oxide Hafnium oxide - II

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
Unknown
Formation Energy / Atom
-3.900 eV

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

Energy Above Hull / Atom
0.139 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
11.60 g/cm3

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

Decomposes To
HfO2
Band Gap
3.393 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
99 GPa
Bulk Modulus KV
229 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.32

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNa4SnSb3 (mp-6758) 0.7266 0.004 4
EuCl2 (mp-22887) 0.1489 0.000 2
CaF2 (mp-10464) 0.1309 0.052 2
BaCl2 (mp-23199) 0.1526 0.024 2
BaBr2 (mp-27456) 0.1632 0.000 2
ZrO2 (mp-963) 0.0373 0.104 2
VAsRh (mp-20395) 0.4240 0.002 3
MoPRu (mp-22451) 0.4929 0.000 3
SrCaPb (mp-21166) 0.4921 0.000 3
KRbS (mp-28760) 0.4104 0.008 3
SrCaSn (mp-20726) 0.4915 0.000 3
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
16
U Values
--
Pseudopotentials
VASP PAW: O Hf_pv
Final Energy/Atom
-10.0402 eV
Corrected Energy
-126.1008 eV
-126.1008 eV = -120.4825 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 87456
  • 87457
  • 173968
  • 83863
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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)