material

Zr

ID:

mp-131

DOI:

10.17188/1189385


Tags: Zirconium - alpha Zirconium

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
0.000 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
6.45 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 227.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.016 145.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.018 172.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.020 227.2
Ni (mp-23) <1 1 1> <0 0 1> 0.022 63.6
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.024 285.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.027 281.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.031 227.2
Ni (mp-23) <1 1 0> <1 1 1> 0.034 121.6
Au (mp-81) <1 0 0> <1 0 1> 0.037 209.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.040 217.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.044 87.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.044 172.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.056 150.8
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.057 145.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.061 184.3
GaN (mp-804) <1 0 1> <1 0 1> 0.072 19.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.081 150.8
AlN (mp-661) <0 0 1> <0 0 1> 0.086 109.0
Ag (mp-124) <1 0 0> <1 0 1> 0.089 209.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.089 319.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.094 109.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.103 109.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.108 116.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.115 83.8
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.118 150.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.120 54.5
GaN (mp-804) <1 1 1> <1 1 1> 0.121 30.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.124 136.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.133 228.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.139 290.8
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.143 254.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.146 227.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.151 209.0
GaN (mp-804) <0 0 1> <0 0 1> 0.152 9.1
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.153 266.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.156 181.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.164 284.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.165 251.3
GaN (mp-804) <1 0 0> <1 0 0> 0.167 16.8
GaN (mp-804) <1 1 0> <1 1 0> 0.167 29.0
Ag (mp-124) <1 1 1> <0 0 1> 0.177 118.1
C (mp-48) <0 0 1> <0 0 1> 0.179 36.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.181 217.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.190 318.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.196 118.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.207 90.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.210 290.8
InP (mp-20351) <1 0 0> <1 0 1> 0.213 209.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1011) 1.57, 0.10 0.51
(0001) 1.61, 0.10 0.13
(2021) 1.64, 0.10 0.06
(1120) 1.65, 0.10 0.08
(1010) 1.66, 0.10 0.03
(2130) 1.68, 0.10 0.04
(2241) 1.69, 0.11 0.02
(2132) 1.70, 0.11 0.02
(2112) 1.71, 0.11 0.05
(1121) 1.72, 0.11 0.01
(1012) 1.76, 0.11 0.06
(2131) 1.77, 0.11 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.62, 0.10

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 65 67 0 0 0
65 144 67 0 0 0
67 67 162 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
9.6 -3 -2.7 0 0 0
-3 9.6 -2.7 0 0 0
-2.7 -2.7 8.4 0 0 0
0 0 0 38.9 0 0
0 0 0 0 38.9 0
0 0 0 0 0 25.2
Shear Modulus GV
35 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Zr_sv
Final Energy/Atom
-8.5489 eV
Corrected Energy
-17.0979 eV
-17.0979 eV = -17.0979 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76042
  • 76143
  • 43700
  • 653525
  • 653529
  • 53785
  • 76154
  • 653531
  • 164572

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)