material

SrHfO3

ID:

mp-550908

DOI:

10.17188/1267445


Tags: Strontium hafnate - hypothetical

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
Non-magnetic
Formation Energy / Atom
-3.818 eV

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

Energy Above Hull / Atom
0.013 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
3.676 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 66.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 33.4
C (mp-66) <1 0 0> <0 0 1> 0.016 166.9
Ge (mp-32) <1 0 0> <0 0 1> 0.018 33.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.025 233.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.044 267.0
BN (mp-984) <1 1 1> <1 0 0> 0.048 168.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.049 170.5
Si (mp-149) <1 0 0> <0 0 1> 0.050 267.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.054 334.0
BN (mp-984) <0 0 1> <1 0 0> 0.056 192.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.057 233.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.064 96.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.065 33.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.071 313.4
C (mp-48) <1 0 1> <1 1 1> 0.076 238.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.080 120.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.085 133.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.090 289.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.093 96.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.108 33.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.125 136.4
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.135 238.7
C (mp-66) <1 1 0> <1 1 1> 0.136 143.1
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.136 265.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.146 95.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.150 170.5
GaN (mp-804) <0 0 1> <1 0 1> 0.150 329.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.157 233.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.176 272.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.183 329.4
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.184 329.4
CdS (mp-672) <1 0 0> <1 0 0> 0.197 144.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.199 265.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.206 217.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.208 267.0
CdSe (mp-2691) <1 1 0> <1 0 0> 0.217 217.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.223 217.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.233 217.0
GaSb (mp-1156) <1 1 0> <1 0 0> 0.235 217.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.236 300.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.243 233.6
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.244 288.2
CdS (mp-672) <0 0 1> <1 0 0> 0.248 120.5
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.255 205.9
Mg (mp-153) <0 0 1> <1 0 1> 0.260 329.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.261 361.6
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.262 205.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.262 300.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.266 300.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
353 94 94 0 0 0
94 254 92 0 0 0
94 92 254 0 0 0
0 0 0 117 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.9 -0.9 0 0 0
-0.9 4.8 -1.4 0 0 0
-0.9 -1.4 4.8 0 0 0
0 0 0 8.6 0 0
0 0 0 0 10.7 0
0 0 0 0 0 10.7
Shear Modulus GV
100 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Hf_pv O Hf_pv Sr_sv
Final Energy/Atom
-8.6860 eV
Corrected Energy
-91.0734 eV
-91.0734 eV = -86.8596 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 161595

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)