material

CaZrO3

ID:

mp-4571

DOI:

10.17188/1208258


Tags: Calcium zirconate Calcium zirconate(IV)

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
-3.681 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
4.47 g/cm3

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

Decomposes To
Stable
Band Gap
3.826 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 37264 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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.

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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]
KCl (mp-23193) <1 0 0> <1 1 0> 0.012 328.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.016 131.7
Cu (mp-30) <1 0 0> <1 1 0> 0.016 65.7
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.017 228.1
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.024 262.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.028 131.7
GaAs (mp-2534) <1 1 1> <0 1 0> 0.029 228.1
SiC (mp-8062) <1 0 0> <1 1 0> 0.037 328.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.041 131.3
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.050 141.6
BN (mp-984) <1 1 1> <1 0 0> 0.051 236.1
CdS (mp-672) <1 0 0> <0 1 0> 0.067 319.3
Ge (mp-32) <1 1 1> <0 1 0> 0.072 228.1
Cu (mp-30) <1 1 1> <0 0 1> 0.072 362.1
TePb (mp-19717) <1 1 0> <0 1 0> 0.076 182.5
NaCl (mp-22862) <1 1 0> <0 1 0> 0.084 45.6
Ni (mp-23) <1 0 0> <0 1 0> 0.098 319.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.108 45.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.108 197.5
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.117 197.0
CdS (mp-672) <1 1 1> <1 1 0> 0.119 262.6
CdS (mp-672) <1 0 1> <0 1 0> 0.122 228.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.134 330.5
AlN (mp-661) <1 0 0> <1 1 1> 0.143 220.3
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.147 337.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.149 362.1
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.150 56.3
C (mp-48) <0 0 1> <0 1 1> 0.150 168.8
ZnO (mp-2133) <0 0 1> <0 1 1> 0.150 56.3
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.157 136.9
Al (mp-134) <1 1 0> <0 1 0> 0.159 45.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.160 362.1
C (mp-48) <1 0 1> <1 1 0> 0.162 262.6
Al (mp-134) <1 1 1> <0 1 1> 0.163 56.3
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.168 136.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.171 47.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.177 131.3
NaCl (mp-22862) <1 1 1> <0 1 0> 0.188 228.1
Ag (mp-124) <1 1 1> <1 0 0> 0.193 236.1
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.194 182.5
Au (mp-81) <1 1 0> <0 0 1> 0.197 98.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.197 164.6
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.200 220.3
Te2W (mp-22693) <0 1 1> <0 0 1> 0.211 296.3
GaSe (mp-1943) <0 0 1> <0 1 1> 0.214 112.5
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.214 65.7
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.218 91.2
Ni (mp-23) <1 1 1> <0 1 1> 0.225 168.8
ZnO (mp-2133) <1 1 1> <0 1 1> 0.228 225.0
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.229 57.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 82 107 0 0 0
82 269 80 0 0 0
107 80 245 0 0 0
0 0 0 77 0 0
0 0 0 0 89 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.8 -1.6 0 0 0
-0.8 4.3 -1 0 0 0
-1.6 -1 5.1 0 0 0
0 0 0 13 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.7
Shear Modulus GV
86 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.76 0.00 0.00
0.00 4.66 0.00
0.00 0.00 4.72
Dielectric Tensor εij (total)
35.23 0.00 0.00
0.00 74.97 0.00
0.00 0.00 35.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.71
Polycrystalline dielectric constant εpoly
(total)
48.72
Refractive Index n
2.17
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbHfO3 (mp-780387) 0.0692 0.000 3
NaCoF3 (mp-555201) 0.0664 0.166 3
SrCeO3 (mp-22428) 0.0645 0.008 3
CaSnO3 (mp-4438) 0.0506 0.014 3
NaCoF3 (mp-616681) 0.0533 0.166 3
Ca2SnIrO6 (mvc-5666) 0.1174 0.067 4
Ca2SnSbO6 (mvc-3972) 0.0976 0.076 4
Ca2TiSbO6 (mvc-3961) 0.1913 0.092 4
Ca4Zr3TaO12 (mp-756837) 0.1653 0.033 4
CaPr(SnO3)2 (mvc-9344) 0.1768 0.132 4
U2S3 (mp-672690) 0.6630 0.194 2
Al2O3 (mp-642363) 0.6114 0.280 2
Cr3C2 (mp-570112) 0.6701 0.030 2
Mn5O8 (mp-18922) 0.6735 0.009 2
Mn5O8 (mp-715008) 0.6786 0.009 2
LiLaNdSbO6 (mp-776091) 0.2565 0.006 5
LaMgFeSnO6 (mvc-9082) 0.2683 0.290 5
LaMgCrSbO6 (mvc-9859) 0.2696 0.329 5
LaMgCrSnO6 (mvc-9925) 0.2436 0.148 5
CaLaMnRuO6 (mp-690556) 0.2795 0.080 5
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 structure of ZrO2-CaO films, which were prepared by vacuum deposition and crystallized by electron beam heating, was investigated by high resolution electron microscopy. In an amorphous ZrO2 film [...]
Perovskite CaZrO3 oxide thin films were prepared by the solgel wet chemical technology to explore the possibility of CaZrO3 to be used as a gate material for MOSFET application. Calcium acetate, Ca(C [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CaZrO3.

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: Ca_sv Zr_sv O
Final Energy/Atom
-8.3374 eV
Corrected Energy
-175.1757 eV
-175.1757 eV = -166.7482 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 239370
  • 97466
  • 183758
  • 97464
  • 167889
  • 183757
  • 97463
  • 97465
  • 130053
  • 37264
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User remarks:
  • Calcium zirconate(IV)

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)