material

BaZrO3

ID:

mp-3834

DOI:

10.17188/1207509


Tags: Barium zirconate Barium zirconate - Pr-doted (2%)

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
-3.639 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
5.96 g/cm3

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

Decomposes To
Stable
Band Gap
3.410 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

Electronic Structure

Topological data for ICSD ID 27048 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.

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.4
Ge (mp-32) <1 1 0> <1 1 0> 0.000 281.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.000 31.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 25.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 18.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 94.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.005 271.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.012 230.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.012 163.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.015 94.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.015 281.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.016 153.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.022 51.2
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.023 125.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.023 36.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.023 102.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.023 144.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.024 72.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.024 281.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.035 163.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.039 125.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.040 125.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.041 281.7
Mg (mp-153) <1 1 0> <1 1 0> 0.058 230.5
C (mp-48) <0 0 1> <1 0 0> 0.058 126.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.070 217.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.074 204.9
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.075 345.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.076 144.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.079 345.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.081 179.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.104 289.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.117 307.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.118 163.0
GaN (mp-804) <1 1 0> <1 1 0> 0.148 230.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.151 51.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.151 72.4
Al (mp-134) <1 1 0> <1 1 0> 0.152 204.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.155 344.1
Al (mp-134) <1 0 0> <1 0 0> 0.158 144.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.174 271.7
CdS (mp-672) <1 0 0> <1 0 0> 0.178 144.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.181 163.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.195 76.8
GaN (mp-804) <0 0 1> <1 1 0> 0.204 179.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.224 230.5
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.235 156.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.255 282.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.256 163.0
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.262 204.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
292 77 77 0 0 0
77 292 77 0 0 0
77 77 292 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.8 -0.8 0 0 0
-0.8 3.8 -0.8 0 0 0
-0.8 -0.8 3.8 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
93 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.95 0.00 0.00
0.00 4.95 0.00
0.00 0.00 4.95
Dielectric Tensor εij (total)
73.20 0.00 0.00
0.00 73.20 0.00
0.00 0.00 73.20
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.95
Polycrystalline dielectric constant εpoly
(total)
73.20
Refractive Index n
2.23
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaPuO3 (mp-7143) 0.0000 0.024 3
Fe3RhN (mp-580234) 0.0000 0.000 3
SrTiO3 (mp-5229) 0.0000 0.001 3
RbFeF3 (mp-614034) 0.0000 0.266 3
RbVF3 (mp-601413) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Ba3Sb2 (mp-1013582) 0.0000 0.416 2
Ca3Bi2 (mp-1013735) 0.0000 0.363 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ba3P2 (mp-1013551) 0.0000 0.442 2
Sr3Bi2 (mp-1013587) 0.0000 0.371 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.254 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 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].

Synthesis Descriptions

The 0.94(K0.4xNa0.6BaxNb1xZrx)O30.06LiSbO3 ceramics were prepared by the conventional solid state reaction method with analytical-grade metal oxide and carbonate as raw materials: K2CO3 (99%), Na2C [...]
Materials with high insulating composition of (1x)Bi0.47Na0.47Ba0.06TiO3xBaZrO3 abbreviated as (NBBTxBZ) (x=0, 0.02, 0.04, 0.06, 0.08, 0.1) and NBBT0.04BZz%BBS (0.96Bi0.47Na0.47Ba0.06TiO30.04B [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition BaZrO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Zr_sv O
Final Energy/Atom
-8.2891 eV
Corrected Energy
-43.5064 eV
Uncorrected energy = -41.4454 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -43.5064 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43136
  • 90049
  • 97460
  • 97462
  • 97461
  • 27048
  • 290002
  • 97459
Submitted by
User remarks:
  • Barium zirconate - Pr-doted (2%)

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)