material

SrHfO3

ID:

mp-3721

DOI:

10.17188/1207328


Tags: Strontium hafnate 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
-3.816 eV

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

Energy Above Hull / Atom
0.006 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
4.057 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 89385 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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%)

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]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.002 66.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.004 33.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 267.4
C (mp-66) <1 0 0> <0 0 1> 0.029 167.2
Si (mp-149) <1 0 0> <0 0 1> 0.031 267.4
GaN (mp-804) <1 0 0> <1 0 0> 0.031 337.2
Ge (mp-32) <1 0 0> <0 0 1> 0.032 33.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.034 167.2
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.035 175.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.036 234.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.036 167.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.058 96.3
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.059 175.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.061 133.7
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.069 303.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.074 234.0
GaSe (mp-1943) <0 0 1> <1 0 1> 0.075 175.9
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.081 175.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.088 289.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.090 33.4
BN (mp-984) <1 1 0> <1 0 1> 0.090 234.5
C (mp-66) <1 1 1> <1 0 1> 0.091 175.9
BN (mp-984) <0 0 1> <1 0 1> 0.094 175.9
Ni (mp-23) <1 1 0> <1 0 1> 0.105 175.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.106 96.3
Cu (mp-30) <1 1 0> <1 0 1> 0.108 293.2
GaN (mp-804) <0 0 1> <1 0 1> 0.109 117.3
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.118 175.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.135 167.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.139 33.4
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.151 175.9
BN (mp-984) <1 0 1> <1 0 0> 0.164 240.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.170 267.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.173 334.3
AlN (mp-661) <0 0 1> <1 0 0> 0.177 240.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.191 234.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.192 300.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.210 117.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.216 300.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.219 300.9
Al (mp-134) <1 1 0> <1 0 1> 0.224 117.3
MgAl2O4 (mp-3536) <1 1 1> <1 0 1> 0.236 117.3
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.242 303.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.247 234.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.249 234.0
Mg (mp-153) <1 1 1> <0 0 1> 0.256 267.4
LiF (mp-1138) <1 1 1> <1 0 1> 0.259 58.6
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.277 300.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.287 234.0
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.288 144.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 89 96 0 0 0
89 255 96 0 0 0
96 96 387 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.3 -0.8 0 -0.0 -0.0
-1.3 4.7 -0.8 0 0.0 0.0
-0.8 -0.8 3.0 0 0.0 -0.0
0 0 0 11.7 0 0
-0.0 0.0 0.0 0 11.7 0.0
-0.0 0.0 -0.0 0 0.0 9.0
Shear Modulus GV
98 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaTbO3 (mp-2939) 0.1293 0.095 3
CaTiO3 (mp-3442) 0.1316 0.018 3
SrSnO3 (mp-12867) 0.1028 0.011 3
BaPbO3 (mp-20991) 0.0460 0.003 3
SrRuO3 (mp-4525) 0.0699 0.011 3
SrTaNO2 (mp-552454) 0.2100 0.046 4
Sr2GaSbO6 (mp-6304) 0.2490 0.026 4
Ca2TiMnO6 (mp-1080507) 0.0741 0.020 4
Sr2TaInO6 (mp-1086666) 0.2479 0.005 4
LaCuO2F (mp-1097048) 0.1977 0.319 4
SrLaMnWO6 (mp-690608) 0.3789 0.072 5
Sr20FeCo9(MoO6)10 (mp-706242) 0.4583 0.000 5
Sr20Fe3Co7(MoO6)10 (mp-744266) 0.4399 0.000 5
SrLaMnWO6 (mp-39626) 0.3846 0.072 5
NaLaMgWO6 (mp-565623) 0.4557 0.000 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
-8.6928 eV
Corrected Energy
-91.1418 eV
-91.1418 eV = -86.9280 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164621
  • 161598
  • 89385
Submitted by
User remarks:
  • Strontium hafnate

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)