material

ZrGaAu

ID:

mp-12951

DOI:

10.17188/1189283


Tags: Zirconium gold gallium (1/1/1)

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
Unknown
Formation Energy / Atom
-0.596 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
10.46 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 318.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 67.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 67.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 67.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.003 67.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.006 171.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 67.0
GaSe (mp-1943) <1 0 0> <1 1 1> 0.013 271.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.017 50.3
SiC (mp-7631) <1 0 1> <1 0 1> 0.024 239.5
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.028 171.1
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.033 171.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.036 134.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.041 268.2
GaN (mp-804) <0 0 1> <0 0 1> 0.053 117.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.064 357.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.067 217.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.071 251.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.077 298.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.078 178.9
CdS (mp-672) <1 1 0> <1 0 0> 0.084 149.1
CdS (mp-672) <0 0 1> <0 0 1> 0.089 201.1
C (mp-66) <1 1 1> <0 0 1> 0.092 67.0
CdS (mp-672) <1 0 1> <1 1 1> 0.095 162.9
Si (mp-149) <1 1 0> <1 0 1> 0.104 171.1
Mg (mp-153) <1 0 1> <0 0 1> 0.109 318.4
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.113 171.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.114 67.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.123 268.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.125 208.8
BN (mp-984) <1 1 1> <1 0 1> 0.126 34.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.136 67.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.137 301.7
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.137 268.2
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.154 208.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.157 298.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.160 268.2
BN (mp-984) <1 1 0> <0 0 1> 0.161 33.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.162 67.0
BN (mp-984) <1 0 0> <0 0 1> 0.169 134.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.175 357.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.179 117.3
Cu (mp-30) <1 1 1> <0 0 1> 0.186 67.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.197 268.2
C (mp-66) <1 0 0> <1 1 1> 0.200 217.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.205 117.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.210 318.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.212 318.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.215 268.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.215 201.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 113 77 0 0 0
113 223 77 0 0 0
77 77 165 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.7 -1.8 0 0 0
-2.7 6.4 -1.8 0 0 0
-1.8 -1.8 7.7 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 18.2
Shear Modulus GV
63 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ga_d Zr_sv Au
Final Energy/Atom
-5.5476 eV
Corrected Energy
-33.2856 eV
-33.2856 eV = -33.2856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 156264

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)