material

SrHfO3
ID:

mp-13108
DOI:

10.17188/1189388

Tags: Strontium hafnate - hypothetical, unlikely

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
-3.789 eV

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

Energy Above Hull / Atom
0.033 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
7.35 g/cm3

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

Decomposes To
SrHfO3
Band Gap
3.791 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
P4mm [99]
Hall
P 4 2
Point Group
4mm
Crystal System
tetragonal

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%)

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]
CdSe (mp-2691) <1 1 0> <1 0 1> 0.001 218.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.001 154.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.004 218.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.004 137.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.009 154.2
Si (mp-149) <1 1 1> <1 1 1> 0.015 208.1
PbSe (mp-2201) <1 1 0> <1 0 1> 0.018 218.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.018 208.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.022 154.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.023 154.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.029 218.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.029 154.2
SiC (mp-8062) <1 1 0> <1 0 1> 0.031 218.4
SiC (mp-11714) <1 0 0> <1 0 1> 0.037 218.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.038 85.7
C (mp-66) <1 1 0> <1 0 1> 0.039 72.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.039 222.8
C (mp-66) <1 1 1> <1 1 1> 0.043 89.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.052 137.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.055 154.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.056 89.2
Mg (mp-153) <1 1 1> <0 0 1> 0.059 274.2
Ag (mp-124) <1 1 1> <1 1 1> 0.060 29.7
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.066 218.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.066 72.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.068 154.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.068 89.2
Ag (mp-124) <1 1 0> <1 0 1> 0.069 24.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.071 154.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.071 118.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.073 208.1
InAs (mp-20305) <1 1 0> <1 0 1> 0.082 218.4
C (mp-48) <1 1 1> <1 0 1> 0.086 169.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.087 308.4
Te2W (mp-22693) <0 1 1> <1 0 1> 0.090 291.1
Ag (mp-124) <1 0 0> <0 0 1> 0.094 17.1
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.095 266.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.095 85.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.103 218.4
BN (mp-984) <1 0 0> <0 0 1> 0.121 291.3
AlN (mp-661) <1 1 0> <1 0 1> 0.125 218.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.137 208.1
Au (mp-81) <1 1 1> <1 1 1> 0.153 29.7
AlN (mp-661) <1 0 0> <1 0 0> 0.153 171.8
GaTe (mp-542812) <1 0 1> <1 0 1> 0.154 97.0
GaN (mp-804) <1 1 1> <0 0 1> 0.156 274.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.159 208.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.163 154.2
Au (mp-81) <1 1 0> <1 0 1> 0.168 24.3
BN (mp-984) <1 1 0> <1 1 1> 0.169 267.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
350 93 74 0 0 0
93 350 74 0 0 0
74 74 306 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.7 -0.6 0 0 0
-0.7 3.2 -0.6 0 0 0
-0.6 -0.6 3.6 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 11.7
Shear Modulus GV
105 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 8.12075 0.00000
0.00000 0.00000 0.00000 8.12076 0.00000 0.00000
-0.23667 -0.23667 8.72945 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
8.73586 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.35 0.00 0.00
0.00 4.35 0.00
0.00 0.00 4.34
Dielectric Tensor εij (total)
310.27 0.00 0.00
0.00 310.27 0.00
0.00 0.00 118.53
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.35
Polycrystalline dielectric constant εpoly
(total)
246.36
Refractive Index n
2.09
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlInCl3 (mp-998732) 0.2335 0.065 3
SrTiO3 (mp-4651) 0.2152 0.000 3
CaTlCl3 (mp-998151) 0.2613 0.039 3
KMnF3 (mp-644332) 0.2574 0.002 3
CaSiO3 (mp-3382) 0.1526 0.244 3
Sr9LaTi10O30 (mp-695042) 0.1794 0.000 4
BaLaMn2O6 (mp-19245) 0.2531 0.113 4
BaPrMn2O6 (mp-19274) 0.2685 0.031 4
BaLa(CoO3)2 (mp-24855) 0.2679 0.109 4
Sr2MgOsO6 (mp-1078180) 0.2354 0.000 4
Fe2O3 (mp-1068212) 0.4696 0.860 2
Nd2O3 (mp-33029) 0.4837 0.929 2
Fe4P (mp-20885) 0.4830 0.686 2
Ni4O (mp-1094082) 0.4837 1.732 2
Ni4N (mp-1094090) 0.4837 0.067 2
NaSr8NdTi10O30 (mp-695470) 0.2892 0.011 5
K4Na4Mo3W5O24 (mp-1099601) 0.3010 0.011 5
Ba6Sr2CoCu7O24 (mp-1076247) 0.2968 0.092 5
Ba3SrCo(CuO4)3 (mp-1099886) 0.3267 0.126 5
Ba3Sr5Co2(CuO4)6 (mp-1076137) 0.3315 0.097 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.4640 0.065 6
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Hf_pv O
Final Energy/Atom
-8.6660 eV
Corrected Energy
-45.3908 eV
Uncorrected energy = -43.3298 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -45.3908 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 161594
Submitted by
User remarks:
  • Strontium hafnate - hypothetical, unlikely

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)