material

Zr3Au

ID:

mp-11263

DOI:

10.17188/1187686


Tags: Gold zirconium (1/3)

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
-0.341 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
9.20 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
Pm3n [223]
Hall
-P 4n 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]
KCl (mp-23193) <1 1 1> <1 1 1> 0.000 212.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 173.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 153.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.005 153.3
Ni (mp-23) <1 0 0> <1 0 0> 0.009 61.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.010 260.2
BN (mp-984) <0 0 1> <1 1 1> 0.010 212.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.010 153.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.011 245.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.013 245.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.014 61.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.014 159.4
C (mp-48) <1 0 0> <1 1 0> 0.017 173.5
Cu (mp-30) <1 1 1> <1 1 1> 0.022 159.4
Mg (mp-153) <1 1 1> <1 1 0> 0.025 303.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.033 153.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.039 214.7
Mg (mp-153) <1 1 0> <1 1 0> 0.042 86.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.043 86.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.045 153.3
Au (mp-81) <1 1 1> <1 1 1> 0.045 212.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.046 61.3
GaN (mp-804) <1 1 1> <1 1 0> 0.051 303.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.055 53.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.056 43.4
GaN (mp-804) <0 0 1> <1 0 0> 0.058 214.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.060 30.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.075 153.3
GaN (mp-804) <1 1 0> <1 1 0> 0.086 86.7
C (mp-66) <1 1 0> <1 1 0> 0.099 347.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.106 159.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.111 30.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.114 53.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.115 347.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.117 43.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.117 159.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.124 153.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.125 30.7
Ag (mp-124) <1 1 1> <1 1 1> 0.132 212.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.137 245.4
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.137 159.4
Cu (mp-30) <1 1 0> <1 1 0> 0.145 347.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.163 276.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.170 130.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.189 303.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.190 276.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.201 43.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.209 260.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.221 61.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.225 216.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 66 66 0 0 0
66 223 66 0 0 0
66 66 223 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.2 -1.2 0 0 0
-1.2 5.2 -1.2 0 0 0
-1.2 -1.2 5.2 0 0 0
0 0 0 25.7 0 0
0 0 0 0 25.7 0
0 0 0 0 0 25.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Au
Final Energy/Atom
-7.5709 eV
Corrected Energy
-60.5672 eV
-60.5672 eV = -60.5672 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58630

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)