material

YAu

ID:

mp-11261

DOI:

10.17188/1187684


Tags: Gold yttrium (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
-0.856 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
10.04 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
Pm3m [221]
Hall
-P 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]
Cu (mp-30) <1 0 0> <1 0 0> 0.000 13.1
Cu (mp-30) <1 1 0> <1 1 0> 0.000 18.5
Cu (mp-30) <1 1 1> <1 1 1> 0.000 22.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 52.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.001 209.2
Al (mp-134) <1 0 0> <1 0 0> 0.002 65.4
Au (mp-81) <1 1 0> <1 1 0> 0.002 73.9
Au (mp-81) <1 1 1> <1 1 1> 0.002 90.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.004 158.5
AlN (mp-661) <1 0 1> <1 0 0> 0.009 196.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.011 129.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.023 65.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.026 158.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.030 203.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.032 55.5
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.032 67.9
Ag (mp-124) <1 1 0> <1 1 0> 0.034 73.9
Ag (mp-124) <1 1 1> <1 1 1> 0.034 90.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.036 332.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.040 326.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.043 196.1
Te2W (mp-22693) <1 1 0> <1 1 0> 0.043 110.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.044 55.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.046 209.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.047 222.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 65.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.057 65.4
C (mp-48) <0 0 1> <1 1 1> 0.058 67.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.066 22.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.067 67.9
CdS (mp-672) <1 1 1> <1 0 0> 0.073 52.3
CdS (mp-672) <1 0 0> <1 1 0> 0.078 203.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.081 271.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.084 156.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.091 235.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.092 55.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.092 67.9
CdS (mp-672) <1 1 0> <1 1 0> 0.095 147.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.098 65.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.105 67.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.107 67.9
Te2W (mp-22693) <0 1 0> <1 1 1> 0.114 271.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.116 274.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.118 203.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.118 294.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.125 196.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.128 326.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.128 184.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.136 55.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.137 67.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 66 66 0 0 0
66 127 66 0 0 0
66 66 127 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
12.3 -4.2 -4.2 0 0 0
-4.2 12.3 -4.2 0 0 0
-4.2 -4.2 12.3 0 0 0
0 0 0 29.2 0 0
0 0 0 0 29.2 0
0 0 0 0 0 29.2
Shear Modulus GV
33 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Y_sv Au
Final Energy/Atom
-5.7274 eV
Corrected Energy
-11.4548 eV
-11.4548 eV = -11.4548 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58617

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)