material

YbSnAu2

ID:

mp-865995

DOI:

10.17188/1311166


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
-0.691 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
13.10 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
AlN (mp-661) <0 0 1> <1 0 0> 296.7
AlN (mp-661) <1 0 0> <1 0 0> 247.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 247.3
GaAs (mp-2534) <1 1 0> <1 1 0> 139.9
GaAs (mp-2534) <1 1 1> <1 1 0> 279.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 197.8
GaN (mp-804) <1 0 1> <1 0 0> 346.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 85.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 209.8
KCl (mp-23193) <1 0 0> <1 0 0> 197.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 279.8
DyScO3 (mp-31120) <1 0 1> <1 1 1> 171.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 247.3
InAs (mp-20305) <1 0 0> <1 0 0> 197.8
InAs (mp-20305) <1 1 0> <1 1 0> 209.8
InAs (mp-20305) <1 1 1> <1 1 1> 257.0
CdS (mp-672) <1 0 0> <1 0 0> 148.4
LiF (mp-1138) <1 1 1> <1 1 1> 85.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 49.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 139.9
ZnSe (mp-1190) <1 1 1> <1 1 0> 279.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 69.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 85.7
CdS (mp-672) <1 1 0> <1 1 0> 209.8
LiF (mp-1138) <1 1 0> <1 1 0> 69.9
Ag (mp-124) <1 1 1> <1 0 0> 148.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 197.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 247.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 346.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 209.8
Al (mp-134) <1 1 0> <1 1 0> 69.9
Al (mp-134) <1 1 1> <1 1 1> 85.7
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 257.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 247.3
MgO (mp-1265) <1 1 0> <1 1 0> 209.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 197.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 279.8
SiC (mp-7631) <0 0 1> <1 1 1> 257.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 209.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 346.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 346.2
C (mp-66) <1 1 1> <1 0 0> 346.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 279.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 247.3
C (mp-66) <1 0 0> <1 1 1> 257.0
C (mp-66) <1 1 0> <1 0 0> 247.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 279.8
GdScO3 (mp-5690) <1 0 1> <1 1 1> 171.3
Mg (mp-153) <0 0 1> <1 0 0> 346.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 209.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 69 69 0 0 0
69 74 69 0 0 0
69 69 74 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
151.9 -73.6 -73.6 0 0 0
-73.6 151.9 -73.6 0 0 0
-73.6 -73.6 151.9 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Shear Modulus GV
17 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
11.93
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaLaAg2 (mp-862795) 0.0000 0.000 3
AcAgAu2 (mp-862972) 0.0000 0.000 3
Mg2AgIr (mp-864976) 0.0000 0.011 3
Lu2AgHg (mp-865446) 0.0000 0.000 3
SmAgHg2 (mp-867218) 0.0000 0.000 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
ZnCr3 (mp-971752) 0.0000 0.230 2
ZnCo3 (mp-971744) 0.0000 0.076 2
In3Ga (mp-974309) 0.0000 0.047 2
PrCd3 (mp-862755) 0.0000 0.000 2
LiZn3 (mp-865907) 0.0000 0.002 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: Yb_2 Sn_d Au
Final Energy/Atom
-3.7123 eV
Corrected Energy
-14.8492 eV
-14.8492 eV = -14.8492 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)