material

Zr3O

ID:

mp-14024

DOI:

10.17188/1189886


Tags: Trizirconium oxide *

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
-1.551 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
6.59 g/cm3

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

Decomposes To
Zr3O
Band Gap
0.000 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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]
Au (mp-81) <1 1 1> <0 0 1> 0.004 362.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.005 167.3
C (mp-48) <1 1 0> <1 0 0> 0.037 267.2
C (mp-48) <1 0 0> <1 1 0> 0.037 154.3
Ag (mp-124) <1 1 1> <0 0 1> 0.046 362.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.053 306.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.059 27.9
BN (mp-984) <0 0 1> <0 0 1> 0.063 195.1
C (mp-48) <0 0 1> <0 0 1> 0.064 83.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.073 195.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.078 27.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.087 111.5
C (mp-48) <1 1 1> <1 0 0> 0.099 267.2
Ni (mp-23) <1 0 0> <0 0 1> 0.100 195.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.104 186.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.105 362.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.107 195.1
Ni (mp-23) <1 1 0> <0 0 1> 0.109 139.4
AlN (mp-661) <0 0 1> <0 0 1> 0.121 111.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.157 267.2
Al (mp-134) <1 1 1> <0 0 1> 0.159 27.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.183 334.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.216 55.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.221 280.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.225 89.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.226 55.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.232 334.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.245 267.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.246 267.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.265 195.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.275 223.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.289 93.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.300 195.1
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.303 156.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.304 111.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.307 89.1
Ag (mp-124) <1 0 0> <0 0 1> 0.311 306.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.317 55.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.320 89.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.323 89.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.323 154.3
Ni (mp-23) <1 1 1> <0 0 1> 0.330 83.6
GaN (mp-804) <1 1 0> <1 0 0> 0.340 89.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.347 362.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.347 280.0
GaN (mp-804) <1 1 1> <1 0 1> 0.369 93.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.379 83.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.382 267.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.384 139.4
Ge (mp-32) <1 0 0> <0 0 1> 0.408 167.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 108 91 -16 0 0
108 197 91 16 0 0
91 91 214 0 0 0
-16 16 0 71 0 0
0 0 0 0 71 -16
0 0 0 0 -16 45
Compliance Tensor Sij (10-12Pa-1)
8.3 -3.9 -1.9 2.7 0 0
-3.9 8.3 -1.9 -2.7 0 0
-1.9 -1.9 6.3 0 0 0
2.7 -2.7 0 15.3 0 0
0 0 0 0 15.3 5.4
0 0 0 0 5.4 24.3
Shear Modulus GV
58 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Zr_sv
Final Energy/Atom
-9.0209 eV
Corrected Energy
-73.5717 eV
-73.5717 eV = -72.1672 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27023

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)