material

ZrZn

ID:

mp-614444

DOI:

10.17188/1277777

Warnings: [?]
  1. Volume change > 20.0%

Tags: Zinc zirconium (1/1)

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
Non-magnetic
Formation Energy / Atom
0.164 eV

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

Energy Above Hull / Atom
0.445 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
6.23 g/cm3

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

Decomposes To
ZrZn
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
Fm3m [225]
Hall
-F 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]
GaSe (mp-1943) <1 0 1> <1 0 0> -0.474 273.1
GaSe (mp-1943) <0 0 1> <1 0 0> -0.333 151.7
C (mp-48) <1 1 1> <1 1 0> -0.212 300.4
GaSe (mp-1943) <1 0 0> <1 0 0> -0.200 273.1
AlN (mp-661) <1 0 1> <1 1 0> -0.144 214.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> -0.105 212.4
SiC (mp-11714) <1 0 0> <1 1 0> -0.048 343.3
C (mp-66) <1 1 0> <1 1 0> 0.000 343.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 52.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 42.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 30.3
Ag (mp-124) <1 1 1> <1 1 1> 0.001 210.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.004 52.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 42.9
Au (mp-81) <1 1 1> <1 1 1> 0.006 210.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.006 30.3
C (mp-48) <1 1 0> <1 1 0> 0.010 300.4
Cu (mp-30) <1 1 1> <1 1 1> 0.017 157.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.017 128.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.017 210.2
Mg (mp-153) <1 1 1> <1 1 0> 0.024 300.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.033 257.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.038 210.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.046 151.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.047 60.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.056 128.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.060 151.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.061 210.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.066 210.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.067 42.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.070 171.6
Mg (mp-153) <1 1 0> <1 1 0> 0.074 85.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.084 212.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.085 212.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.085 212.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.095 257.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.095 151.7
C (mp-48) <1 0 0> <1 1 0> 0.098 171.6
Si (mp-149) <1 1 1> <1 1 1> 0.103 52.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.105 333.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.107 151.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.110 52.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.112 157.7
GaN (mp-804) <1 0 0> <1 0 0> 0.115 273.1
Al (mp-134) <1 1 0> <1 1 0> 0.119 257.5
Si (mp-149) <1 1 0> <1 1 0> 0.119 42.9
Mg (mp-153) <0 0 1> <1 0 0> 0.125 212.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.126 91.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.127 157.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.127 151.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
232 17 17 0 0 0
17 232 17 0 0 0
17 17 232 0 0 0
0 0 0 -35 0 0
0 0 0 0 -35 0
0 0 0 0 0 -35
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.3 -0.3 0 0 0
-0.3 4.4 -0.3 0 0 0
-0.3 -0.3 4.4 0 0 0
0 0 0 -28.8 0 0
0 0 0 0 -28.8 0
0 0 0 0 0 -28.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
-74 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
-26 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
-6.51
Poisson's Ratio
0.66

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Zn
Final Energy/Atom
-4.7461 eV
Corrected Energy
-9.4922 eV
-9.4922 eV = -9.4922 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106235

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)