material

Zr

ID:

mp-41

DOI:

10.17188/1207850


Tags: Zirconium - metastable, by shock waves Zirconium - beta, HT 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
0.086 eV

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

Energy Above Hull / Atom
0.086 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
6.58 g/cm3

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

Decomposes To
Zr
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.031 192.6
Mg (mp-153) <1 1 0> <1 0 0> -0.027 115.6
InP (mp-20351) <1 1 1> <1 0 0> -0.017 308.2
CdS (mp-672) <0 0 1> <1 0 0> -0.006 77.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 64.2
Si (mp-149) <1 1 1> <1 1 1> 0.002 155.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 64.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.003 54.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.003 66.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.004 155.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 115.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.008 282.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.009 231.1
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.010 89.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.011 163.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.012 54.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.012 54.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.012 66.7
C (mp-66) <1 0 0> <1 0 0> 0.015 12.8
C (mp-66) <1 1 0> <1 1 0> 0.016 18.2
C (mp-66) <1 1 1> <1 1 1> 0.017 22.2
InP (mp-20351) <1 0 0> <1 0 0> 0.017 321.0
AlN (mp-661) <1 1 0> <1 1 0> 0.020 54.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.021 269.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.022 54.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.023 66.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.024 282.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 66.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.025 22.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.028 192.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.030 54.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.031 66.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.031 218.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.033 89.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.033 54.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.034 66.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.045 54.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.045 77.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.045 163.4
BN (mp-984) <1 1 1> <1 1 0> 0.045 272.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.046 66.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 64.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.054 192.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.058 127.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.059 308.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.060 254.2
CdSe (mp-2691) <1 0 0> <1 1 0> 0.060 272.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.060 115.6
Ge (mp-32) <1 1 1> <1 1 0> 0.062 290.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.064 64.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 90 90 -0 0 0
90 87 90 -0 -0 0
90 90 87 -0 0 0
-0 -0 -0 30 0 -0
0 -0 0 0 30 -0
0 0 0 -0 -0 30
Compliance Tensor Sij (10-12Pa-1)
-173.2 88.5 88.5 0 0 0
88.5 -173.2 88.5 0 0 0
88.5 88.5 -173.2 0 0 0
0 0 0 33.4 0 0
0 0 0 0 33.4 0
0 0 0 0 0 33.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
-21.27
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Zr_sv
Final Energy/Atom
-8.4631 eV
Corrected Energy
-8.4631 eV
-8.4631 eV = -8.4631 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52544
  • 76168
  • 76043
  • 169452

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)