material

ZrZn2

ID:

mp-1401

DOI:

10.17188/1189877


Tags: Zinc zirconium (2/1)

Material Details

Final Magnetic Moment
1.763 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
-0.295 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
7.23 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 220.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 110.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 220.0
GaN (mp-804) <1 1 0> <1 1 0> 0.002 233.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.012 275.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.012 275.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.019 55.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 55.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.019 285.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.023 77.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.025 233.4
C (mp-66) <1 1 1> <1 1 1> 0.028 285.8
Ni (mp-23) <1 0 0> <1 0 0> 0.029 110.0
Ni (mp-23) <1 1 0> <1 1 0> 0.029 155.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.036 285.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.040 275.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.043 95.3
Al (mp-134) <1 0 0> <1 0 0> 0.044 275.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.048 233.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.049 285.8
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.056 285.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.065 275.0
Mg (mp-153) <1 1 0> <1 1 0> 0.065 233.4
Cu (mp-30) <1 0 0> <1 0 0> 0.070 220.0
Cu (mp-30) <1 1 0> <1 1 0> 0.071 311.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.092 77.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.092 95.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.098 220.0
C (mp-66) <1 1 0> <1 1 0> 0.106 311.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.123 95.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.133 275.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.134 95.3
PbS (mp-21276) <1 1 1> <1 1 0> 0.136 311.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.141 220.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.142 220.0
Mg (mp-153) <1 0 0> <1 0 0> 0.144 165.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.165 285.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.166 311.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.166 311.2
GaN (mp-804) <0 0 1> <1 1 0> 0.172 311.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.176 110.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.176 275.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.193 155.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.200 275.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.202 55.0
InP (mp-20351) <1 1 1> <1 1 0> 0.219 311.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.226 155.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.239 275.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.239 275.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.263 220.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 65 65 0 0 0
65 177 65 0 0 0
65 65 177 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
7 -1.9 -1.9 0 0 0
-1.9 7 -1.9 0 0 0
-1.9 -1.9 7 0 0 0
0 0 0 16.3 0 0
0 0 0 0 16.3 0
0 0 0 0 0 16.3
Shear Modulus GV
59 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Zr_sv
Final Energy/Atom
-3.9927 eV
Corrected Energy
-23.9563 eV
-23.9563 eV = -23.9563 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653507
  • 653508
  • 653510
  • 653517
  • 653523
  • 106236
  • 106237

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)