material

Na2ZrO3

ID:

mp-990440

DOI:

10.17188/1316962


Material Details

Final Magnetic Moment
-0.002 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
-2.890 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
3.96 g/cm3

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

Decomposes To
Stable
Band Gap
4.351 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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.

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 56.2
C (mp-48) <0 0 1> <0 0 1> 0.001 168.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 56.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 336.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.007 315.1
Al (mp-134) <1 1 1> <0 0 1> 0.021 56.2
AlN (mp-661) <1 0 1> <0 0 1> 0.023 336.9
SiC (mp-7631) <0 0 1> <0 1 0> 0.027 315.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.028 315.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.041 168.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.044 336.9
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.044 315.1
Cu (mp-30) <1 0 0> <0 1 0> 0.056 315.1
WS2 (mp-224) <1 1 1> <0 1 0> 0.061 315.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.063 265.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.069 112.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.071 224.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.074 280.8
Ni (mp-23) <1 1 1> <0 0 1> 0.079 168.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.084 255.2
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.104 265.4
AlN (mp-661) <0 0 1> <1 1 -1> 0.106 262.9
WS2 (mp-224) <1 0 0> <0 1 0> 0.143 315.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.149 336.9
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.149 315.1
Ni (mp-23) <1 1 0> <0 0 1> 0.152 280.8
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.158 253.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.161 189.0
TiO2 (mp-390) <1 1 0> <1 0 1> 0.164 265.4
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.166 115.4
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.166 115.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.173 110.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.195 255.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.203 315.1
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.206 253.2
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.207 189.0
AlN (mp-661) <1 0 0> <0 0 1> 0.220 280.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.223 255.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.223 255.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.227 252.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.246 56.2
Cu (mp-30) <1 1 1> <0 1 0> 0.249 315.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.252 280.8
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.256 315.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.258 224.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.261 56.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.263 110.9
Ge (mp-32) <1 1 0> <0 1 0> 0.278 189.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.284 189.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.285 56.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 24 23 0 -1 0
24 196 65 0 -9 0
23 65 199 0 5 0
0 0 0 67 0 -8
-1 -9 5 0 34 0
0 0 0 -8 0 35
Compliance Tensor Sij (10-12Pa-1)
7.4 -0.7 -0.6 0 0.1 0
-0.7 5.9 -1.9 0 1.8 0
-0.6 -1.9 5.8 0 -1.4 0
0 0 0 15.3 0 3.5
0.1 1.8 -1.4 0 30.5 0
0 0 0 3.5 0 29.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3NaTh2O6 (mp-17850) 0.2930 0.000 4
Li3Y(NiO3)2 (mp-776649) 0.3535 0.078 4
Li32Mn3Cr13O48 (mp-778896) 0.3642 0.018 4
Li3Ni2SbO6 (mp-771666) 0.3393 0.060 4
Na5Li4Ti5O14 (mp-775424) 0.3341 0.017 4
Te2Au (mp-567525) 0.6141 0.013 2
NaTe3 (mp-28478) 0.4472 0.000 2
LiTe3 (mp-27466) 0.5578 0.011 2
FeO (mp-756436) 0.5843 0.076 2
FeO (mp-849689) 0.5960 0.077 2
Na2SnO3 (mp-754745) 0.1460 0.001 3
Na2SnO3 (mp-761184) 0.0949 0.000 3
Na2PtO3 (mp-557450) 0.1770 0.005 3
Na2RuO3 (mp-37255) 0.1293 0.000 3
Na2IrO3 (mp-754844) 0.1404 0.000 3
Te (mp-570459) 0.6674 0.041 1
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: Na_pv Zr_sv O
Final Energy/Atom
-6.8684 eV
Corrected Energy
-173.2701 eV
-173.2701 eV = -164.8426 eV (uncorrected energy) - 8.4275 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)