material

SrHfO3

ID:

mp-13109

DOI:

10.17188/1189389


Tags: Strontium hafnate - HT

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
-3.810 eV

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

Energy Above Hull / Atom
0.003 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
7.49 g/cm3

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

Decomposes To
SrHfO3
Band Gap
3.989 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
Imma [74]
Hall
-I 2b 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 0 0> <0 0 1> 0.001 170.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.001 306.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.003 306.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.007 306.1
BN (mp-984) <0 0 1> <0 1 1> 0.024 175.8
GaSe (mp-1943) <0 0 1> <0 1 1> 0.029 175.8
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.031 270.1
Si (mp-149) <1 0 0> <1 1 0> 0.034 270.1
GaN (mp-804) <0 0 1> <0 1 1> 0.035 117.2
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.036 302.4
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.036 270.1
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.037 175.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.040 306.1
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.042 175.8
C (mp-66) <1 1 1> <0 1 1> 0.049 175.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.051 135.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.055 170.1
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.063 151.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.070 306.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.072 306.1
C (mp-66) <1 1 0> <0 1 0> 0.101 143.1
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.102 95.4
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.105 306.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.105 306.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.112 270.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.117 47.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.121 333.9
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.122 302.4
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.122 67.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.127 333.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.131 143.1
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.137 95.4
WSe2 (mp-1821) <1 1 1> <0 1 1> 0.139 175.8
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.142 117.2
BN (mp-984) <1 1 1> <0 1 0> 0.144 238.5
C (mp-48) <1 1 1> <0 1 0> 0.155 238.5
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.155 175.8
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.157 135.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.160 306.1
LiF (mp-1138) <1 1 1> <0 1 1> 0.162 58.6
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.163 238.5
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.175 95.4
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.178 333.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.180 170.1
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.181 270.1
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.182 175.8
MgO (mp-1265) <1 1 0> <0 1 0> 0.197 286.2
Ge (mp-32) <1 1 0> <0 1 0> 0.200 47.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.201 170.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.205 170.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 108 119 0 0 0
108 310 77 0 0 0
119 77 263 0 0 0
0 0 0 91 0 0
0 0 0 0 87 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.0 -1.4 0.0 -0.0 -0.0
-1.0 3.7 -0.7 -0.0 -0.0 -0.0
-1.4 -0.7 4.6 -0.0 0.0 0.0
0.0 -0.0 -0.0 11.0 -0.0 0.0
-0.0 -0.0 0.0 -0.0 11.5 -0.0
-0.0 -0.0 0.0 0.0 -0.0 11.2
Shear Modulus GV
94 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.40 -0.00 0.00
-0.00 4.34 -0.00
0.00 -0.00 4.33
Dielectric Tensor εij (total)
28.61 -0.00 0.00
-0.00 33.69 -0.00
0.00 -0.00 48.33
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.36
Polycrystalline dielectric constant εpoly
(total)
36.87
Refractive Index n
2.09
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrSnO3 (mp-12866) 0.1201 0.006 3
SrRuO3 (mp-34212) 0.1334 0.005 3
EuNbO3 (mp-1078341) 0.0969 0.000 3
BaPbO3 (mp-22230) 0.1349 0.000 3
BaBiO3 (mp-22942) 0.1273 0.000 3
Sr2NiTeO6 (mp-18908) 0.2593 0.000 4
Sr2TaInO6 (mp-1078748) 0.2080 0.005 4
TmSb(PbO3)2 (mp-1079670) 0.2631 0.009 4
Ba2NdBiO6 (mp-546321) 0.2172 0.000 4
Ba2LaBiO6 (mp-1078409) 0.2099 0.000 4
NaLa2Ti2MnO9 (mp-694960) 0.1920 0.069 5
NaNd3Ti3MnO12 (mp-694881) 0.3652 0.054 5
Na5Ce3Ti6Nb2O24 (mp-691045) 0.3407 0.000 5
SrLiPrTeO6 (mp-39144) 0.3101 0.023 5
CaLaMnFeO6 (mp-41963) 0.3047 0.057 5
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: Sr_sv Hf_pv O
Final Energy/Atom
-8.6962 eV
Corrected Energy
-91.0838 eV
Uncorrected energy = -86.9618 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -91.0838 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161597
Submitted by
User remarks:
  • Strontium hafnate - HT

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)