material

BaHfO3

ID:

mp-998552

DOI:

10.17188/1317346


Tags: perovskite CaTiO3 BaHfO3

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
-3.803 eV

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

Energy Above Hull / Atom
0.000 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
8.13 g/cm3

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

Decomposes To
Stable
Band Gap
3.531 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 ↑ ↓

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]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 275.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.008 88.4
InP (mp-20351) <1 1 0> <1 1 0> 0.012 50.0
InP (mp-20351) <1 0 0> <1 0 0> 0.012 35.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.018 88.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.019 91.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.022 318.2
BN (mp-984) <0 0 1> <1 1 1> 0.025 214.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.027 122.5
Ni (mp-23) <1 0 0> <1 0 0> 0.028 159.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.029 88.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.037 265.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.049 229.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.050 225.0
CdS (mp-672) <1 0 1> <1 0 0> 0.050 194.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.051 159.1
Te2W (mp-22693) <1 1 0> <1 1 0> 0.053 225.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.063 214.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.066 159.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.072 318.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.078 225.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.089 225.0
AlN (mp-661) <1 1 1> <1 1 0> 0.089 200.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.101 229.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.125 200.0
CdS (mp-672) <0 0 1> <1 0 0> 0.135 123.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.147 225.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.155 50.0
Cu (mp-30) <1 1 1> <1 1 1> 0.163 91.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.164 70.7
Cu (mp-30) <1 1 0> <1 1 0> 0.164 75.0
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.184 214.3
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.214 100.0
Au (mp-81) <1 1 1> <1 1 1> 0.219 30.6
Au (mp-81) <1 1 0> <1 1 0> 0.221 25.0
Mg (mp-153) <0 0 1> <1 1 0> 0.223 175.0
Au (mp-81) <1 0 0> <1 0 0> 0.227 17.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.227 125.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.234 88.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.237 212.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.237 175.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.239 214.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.255 200.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.263 175.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.264 175.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.270 122.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.272 275.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.272 122.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.274 282.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
314 82 82 0 0 0
82 314 82 0 0 0
82 82 314 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.7 -0.7 0 0 0
-0.7 3.6 -0.7 0 0 0
-0.7 -0.7 3.6 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 10.6
Shear Modulus GV
103 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2UCoO6 (mp-24858) 0.1038 0.021 4
Ba2LuSbO6 (mp-647903) 0.0867 2.229 4
Sr2CoWO6 (mp-561559) 0.0977 0.015 4
Sr2TaCrO6 (mp-31624) 0.1038 0.000 4
Sr2FeMoO6 (mp-19127) 0.0985 0.001 4
Ge2O3 (mp-982048) 0.1474 0.382 2
Mn4N (mp-637576) 0.0858 1.986 2
Sr3P2 (mp-1013552) 0.1474 0.403 2
Sr3N2 (mp-1013529) 0.1474 0.557 2
Ca3Sb2 (mp-1013546) 0.1474 0.379 2
TlZnF3 (mp-998745) 0.0399 0.000 3
KHfO3 (mp-998227) 0.0546 0.036 3
MgTlF3 (mp-998739) 0.0499 0.000 3
NaMoO3 (mp-1040471) 0.0477 0.094 3
TlCoF3 (mp-998160) 0.0425 0.000 3
SrLaMnCoO6 (mp-40761) 0.0587 0.007 5
BaLaMgNbO6 (mp-39288) 0.1247 0.090 5
SrLaNbZnO6 (mp-41918) 0.1474 0.126 5
BaLaMgBiO6 (mp-41414) 0.1470 0.095 5
Ba3Na2Ti3Nb2O15 (mp-40873) 0.1313 0.029 5
Ba3LaZnReWO12 (mp-705508) 0.6302 0.059 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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Hf_pv O
Final Energy/Atom
-8.7183 eV
Corrected Energy
-45.6986 eV
-45.6986 eV = -43.5917 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)