material

HfPbO3

ID:

mp-22535

DOI:

10.17188/1198769


Tags: Lead 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
Unknown
Formation Energy / Atom
-2.979 eV

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

Energy Above Hull / Atom
0.040 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
10.04 g/cm3

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

Decomposes To
HfO2 + PbO
Band Gap
2.416 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 86.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.004 219.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 155.4
Ag (mp-124) <1 1 1> <1 1 1> 0.005 29.9
Ag (mp-124) <1 1 0> <1 1 0> 0.005 24.4
Ag (mp-124) <1 0 0> <1 0 0> 0.006 17.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 86.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.007 155.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.009 119.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.009 209.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 310.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.018 219.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.019 155.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.023 138.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.026 219.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.027 224.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.037 219.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 155.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.041 209.4
Au (mp-81) <1 1 1> <1 1 1> 0.050 29.9
Au (mp-81) <1 1 0> <1 1 0> 0.051 24.4
Au (mp-81) <1 0 0> <1 0 0> 0.054 17.3
C (mp-48) <1 0 1> <1 1 0> 0.065 317.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.071 97.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.075 293.0
Cu (mp-30) <1 1 1> <1 1 1> 0.083 89.7
Cu (mp-30) <1 1 0> <1 1 0> 0.085 73.3
Mg (mp-153) <1 0 1> <1 0 0> 0.086 207.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.091 138.1
Si (mp-149) <1 1 1> <1 1 1> 0.092 209.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.100 209.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.101 120.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.112 155.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.117 219.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.130 259.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.132 219.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.134 86.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.140 219.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.148 155.4
C (mp-66) <1 1 1> <1 1 1> 0.154 89.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.156 224.5
C (mp-66) <1 1 0> <1 1 0> 0.157 73.3
GaN (mp-804) <1 1 1> <1 0 0> 0.161 276.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.167 73.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.180 89.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.182 155.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.192 259.0
C (mp-48) <1 1 1> <1 1 0> 0.193 170.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.195 209.4
BN (mp-984) <0 0 1> <1 1 0> 0.199 219.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
322 90 90 0 0 0
90 322 90 0 0 0
90 90 322 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.8 -0.8 0 0 0
-0.8 3.5 -0.8 0 0 0
-0.8 -0.8 3.5 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 13.8
Shear Modulus GV
90 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: O Hf_pv Pb_d
Final Energy/Atom
-8.2500 eV
Corrected Energy
-43.3567 eV
-43.3567 eV = -41.2498 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 161702

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)