material

YGaAu2

ID:

mp-979422

DOI:

10.17188/1268544


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
Non-magnetic
Formation Energy / Atom
-0.655 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.025 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
11.26 g/cm3

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

Decomposes To
Ga2Au + YGa3 + YAu2
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 236.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 267.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 189.5
DyScO3 (mp-31120) <0 1 1> <1 1 1> 164.1
DyScO3 (mp-31120) <1 0 1> <1 1 1> 164.1
InAs (mp-20305) <1 0 0> <1 0 0> 189.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 134.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 67.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 82.0
CdS (mp-672) <0 0 1> <1 1 1> 246.1
CdS (mp-672) <1 0 0> <1 0 0> 142.1
CdS (mp-672) <1 1 0> <1 1 0> 200.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 134.0
GaAs (mp-2534) <1 1 0> <1 1 0> 134.0
GaAs (mp-2534) <1 1 1> <1 0 0> 284.2
GaN (mp-804) <1 1 0> <1 1 0> 267.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 284.2
LiF (mp-1138) <1 1 1> <1 0 0> 142.1
Ag (mp-124) <1 1 0> <1 1 0> 200.9
BN (mp-984) <0 0 1> <1 0 0> 331.5
BN (mp-984) <1 0 0> <1 0 0> 236.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 246.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 236.8
Al (mp-134) <1 1 0> <1 0 0> 331.5
Al (mp-134) <1 1 1> <1 0 0> 142.1
SiC (mp-7631) <0 0 1> <1 0 0> 331.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 200.9
MgO (mp-1265) <1 0 0> <1 0 0> 236.8
MgO (mp-1265) <1 1 0> <1 1 0> 200.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 189.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 236.8
C (mp-66) <1 1 0> <1 1 0> 200.9
GdScO3 (mp-5690) <0 1 1> <1 1 1> 164.1
GdScO3 (mp-5690) <1 0 1> <1 1 1> 164.1
Mg (mp-153) <0 0 1> <1 0 0> 236.8
Mg (mp-153) <1 1 0> <1 1 0> 267.9
Mg (mp-153) <1 1 1> <1 0 0> 236.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 236.8
PbS (mp-21276) <1 0 0> <1 0 0> 189.5
PbS (mp-21276) <1 1 0> <1 1 0> 200.9
PbS (mp-21276) <1 1 1> <1 1 1> 246.1
GaP (mp-2490) <1 0 0> <1 0 0> 236.8
GaP (mp-2490) <1 1 0> <1 1 0> 134.0
GaP (mp-2490) <1 1 1> <1 1 0> 267.9
InP (mp-20351) <1 1 0> <1 1 0> 200.9
InP (mp-20351) <1 1 1> <1 1 1> 246.1
TbScO3 (mp-31119) <0 1 1> <1 1 1> 164.1
TbScO3 (mp-31119) <1 0 1> <1 1 1> 164.1
Ni (mp-23) <1 0 0> <1 1 1> 246.1
Ni (mp-23) <1 1 0> <1 0 0> 236.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 83 83 0 0 0
83 67 83 0 0 0
83 83 67 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
-40.4 22.4 22.4 0 0 0
22.4 -40.4 22.4 0 0 0
22.4 22.4 -40.4 0 0 0
0 0 0 247.9 0 0
0 0 0 0 247.9 0
0 0 0 0 0 247.9
Shear Modulus GV
-1 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
-5.38
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YTmMg2 (mp-980942) 0.0000 0.005 3
Sr2AsAu (mp-863258) 0.0000 0.007 3
Nd2IrRh (mp-864611) 0.0000 0.048 3
Lu2TcAg (mp-865214) 0.0000 0.026 3
LuGaCu2 (mp-865806) 0.0000 0.003 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Yb3Mn (mp-979955) 0.0000 0.311 2
Li3Sm (mp-977286) 0.0000 0.208 2
InSb3 (mp-975512) 0.0000 0.243 2
Rb3Tm (mp-974748) 0.0000 0.624 2
Li3Ge (mp-867342) 0.0000 0.007 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
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: Y_sv Ga_d Au
Final Energy/Atom
-4.6670 eV
Corrected Energy
-18.6680 eV
-18.6680 eV = -18.6680 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)