material

Zr2Au

ID:

mp-2348

DOI:

10.17188/1199534


Tags: High pressure experimental phase Gold zirconium (1/2)

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
FM
Formation Energy / Atom
-0.418 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
9.79 g/cm3

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

Decomposes To
Stable
Band Gap
0.002 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 273.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.001 54.8
Ni (mp-23) <1 0 0> <0 0 1> 0.001 98.6
InP (mp-20351) <1 0 0> <0 0 1> 0.008 142.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.008 43.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.009 273.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.012 317.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.015 131.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.016 43.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.027 202.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.028 317.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.030 21.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.033 155.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.036 87.6
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.037 153.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.039 87.6
Au (mp-81) <1 0 0> <0 0 1> 0.042 87.6
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.043 282.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.050 262.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.054 306.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.055 43.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.056 175.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.057 54.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.061 55.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.062 175.2
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.074 323.3
AlN (mp-661) <1 0 1> <0 0 1> 0.083 251.9
Mg (mp-153) <1 0 0> <1 0 1> 0.091 202.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.094 317.6
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.097 202.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.097 87.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.102 116.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.111 273.8
Al (mp-134) <1 1 0> <1 0 0> 0.122 116.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.123 21.9
Ag (mp-124) <1 0 0> <0 0 1> 0.124 87.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.131 142.4
AlN (mp-661) <1 0 0> <0 0 1> 0.132 142.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.133 142.4
C (mp-48) <1 1 1> <1 0 1> 0.147 202.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.175 161.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.175 175.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.185 116.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.186 273.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.210 43.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.216 272.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.218 116.7
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.230 282.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.231 194.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.232 220.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 75 105 0 0 0
75 177 105 0 0 0
105 105 149 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
9.8 -0.1 -6.9 0 0 0
-0.1 9.8 -6.9 0 0 0
-6.9 -6.9 16.5 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 25.4
Shear Modulus GV
49 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaYMg6 (mp-1022836) 0.3873 0.072 3
YHfMg6 (mp-1022697) 0.4792 0.082 3
FeSnRh2 (mp-1018062) 0.3497 0.000 3
CoSnRh2 (mp-1018085) 0.6143 0.065 3
MnGaNi2 (mp-601285) 0.4383 0.000 3
ZrIr (mp-1017541) 0.2194 0.077 2
LuH3 (mp-865610) 0.2313 0.000 2
TiIr (mp-1235) 0.2335 0.000 2
ZnPd (mp-1652) 0.2279 0.000 2
Tb2Mg (mp-13498) 0.0358 0.017 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Au
Final Energy/Atom
-7.2075 eV
Corrected Energy
-21.6225 eV
-21.6225 eV = -21.6225 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108025
  • 612512
  • 612511
Submitted by
User remarks:
  • High pressure experimental phase
  • Gold zirconium (1/2)

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)