material

Zr3O

ID:

mp-1017

DOI:

10.17188/1186700


Tags: Zirconium oxide (3/1)

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
-1.547 eV

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

Energy Above Hull / Atom
0.004 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
6.61 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
P6322 [182]
Hall
P 6c 2c
Point Group
622
Crystal System
hexagonal

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> 0.000 361.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.010 256.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.022 148.3
Ag (mp-124) <1 1 1> <0 0 1> 0.023 361.7
C (mp-48) <1 0 0> <1 1 0> 0.045 154.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.048 118.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.049 118.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.050 154.2
SiC (mp-7631) <1 0 0> <1 1 1> 0.060 233.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.062 111.3
NaCl (mp-22862) <1 0 0> <1 0 1> 0.070 162.7
C (mp-66) <1 0 0> <1 0 1> 0.070 203.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.071 194.7
AlN (mp-661) <0 0 1> <0 0 1> 0.082 111.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.083 361.7
Ni (mp-23) <1 1 0> <0 0 1> 0.088 139.1
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.089 154.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.093 27.8
C (mp-48) <0 0 1> <0 0 1> 0.100 83.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.111 194.7
C (mp-48) <1 1 1> <1 0 0> 0.114 267.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.117 27.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.128 207.7
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.130 203.4
Ni (mp-23) <1 0 0> <0 0 1> 0.131 194.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.135 333.8
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.142 284.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.142 178.0
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.143 162.7
WS2 (mp-224) <1 0 1> <1 0 1> 0.144 325.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.148 326.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.151 203.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.153 326.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.154 207.7
MgO (mp-1265) <1 1 1> <1 0 1> 0.158 284.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.161 326.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.161 326.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.164 325.4
GaSb (mp-1156) <1 1 0> <1 0 0> 0.181 326.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.185 233.7
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.189 175.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.191 55.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.194 154.2
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.197 162.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.204 89.0
Al (mp-134) <1 1 1> <0 0 1> 0.213 27.8
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.215 292.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.217 326.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.218 55.6
Si (mp-149) <1 1 0> <1 1 1> 0.226 292.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 114 92 0 0 0
114 192 92 0 0 0
92 92 224 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
8.5 -4.2 -1.8 0 0 0
-4.2 8.5 -1.8 0 0 0
-1.8 -1.8 5.9 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 25.5
Shear Modulus GV
57 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.41
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
-9.0167 eV
Corrected Energy
-73.5381 eV
-73.5381 eV = -72.1335 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88320
  • 77715
  • 88316

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)