material

Zr3O
ID:

mp-1017
DOI:

10.17188/1186700

Tags: Zirconium oxide (3/1)

Material Details

Final Magnetic Moment
0.001 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
-1.545 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

Electronic Structure

Topological data for ICSD ID 88316 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
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:
Visualize with ELATE
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
0.42
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdPtF6 (mp-8547) 0.3038 0.000 3
ThSnI6 (mp-28815) 0.2277 0.021 3
NiPtF6 (mp-558838) 0.3008 0.000 3
NiPtF6 (mp-612185) 0.2985 0.000 3
LiAuF6 (mp-1079483) 0.2992 0.000 3
IrF3 (mp-2437) 0.1101 0.000 2
Zr3O (mp-14024) 0.1116 0.000 2
Zr3O (mp-561418) 0.0500 0.000 2
RhF3 (mp-2068) 0.1130 0.000 2
Pd3N (mp-1078568) 0.1193 0.230 2
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: Zr_sv O
Final Energy/Atom
-9.0171 eV
Corrected Energy
-73.5108 eV
Uncorrected energy = -72.1368 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -73.5108 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 88316
  • 88320
  • 77715
Submitted by
User remarks:
  • Zirconium oxide (3/1)

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)