material

Sc2AgAu
ID:

mp-862703
DOI:

10.17188/1309546

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
-0.555 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
8.17 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-66) <1 1 0> <1 1 0> 0.000 198.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 243.6
CdS (mp-672) <1 1 0> <1 1 0> 0.007 198.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.010 187.6
Cu (mp-30) <1 0 0> <1 0 0> 0.010 234.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.015 132.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.022 162.4
CdS (mp-672) <0 0 1> <1 1 1> 0.027 243.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.032 281.3
GaN (mp-804) <0 0 1> <1 1 1> 0.035 81.2
InP (mp-20351) <1 1 0> <1 1 0> 0.053 198.9
InP (mp-20351) <1 1 1> <1 1 1> 0.055 243.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.055 281.3
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.059 265.2
GaN (mp-804) <1 1 0> <1 1 0> 0.062 265.2
Au (mp-81) <1 1 0> <1 1 0> 0.072 198.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.087 328.2
GaP (mp-2490) <1 1 1> <1 1 0> 0.087 265.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.094 328.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.095 265.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.104 281.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.131 265.2
BN (mp-984) <1 0 0> <1 0 0> 0.153 234.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.157 81.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.157 331.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.158 234.4
Ag (mp-124) <1 1 0> <1 1 0> 0.158 198.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.173 331.6
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.179 162.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.211 187.6
C (mp-66) <1 0 0> <1 0 0> 0.218 234.4
Mg (mp-153) <1 1 0> <1 1 0> 0.224 265.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.237 187.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.239 187.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.244 234.4
Si (mp-149) <1 0 0> <1 0 0> 0.255 234.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.260 331.6
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.278 281.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.311 93.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.319 265.2
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.320 162.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.320 265.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.323 328.2
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.335 162.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.338 331.6
Cu (mp-30) <1 1 0> <1 1 0> 0.338 198.9
GaAs (mp-2534) <1 1 1> <1 0 0> 0.339 281.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.343 198.9
Si (mp-149) <1 1 1> <1 1 0> 0.345 265.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.350 187.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
106 86 86 0 0 0
86 106 86 0 0 0
86 86 106 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
34.2 -15.3 -15.3 0 0 0
-15.3 34.2 -15.3 0 0 0
-15.3 -15.3 34.2 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 21.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
3.46
Poisson's Ratio
0.37

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Ti3Os (mp-865899) 0.0000 0.028 2
AlNi3 (mp-672232) 0.0000 0.061 2
Tl3Zn (mp-981380) 0.0000 0.138 2
TmO3 (mp-979074) 0.0000 0.555 2
Re3C (mp-974452) 0.0000 1.407 2
YTlAg2 (mp-980661) 0.0000 0.002 3
VZnRu2 (mp-865486) 0.0000 0.000 3
LiYHg2 (mp-867810) 0.0000 0.000 3
NbAlFe2 (mp-865280) 0.0000 0.000 3
LiGaPt2 (mp-867170) 0.0000 0.000 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag Au
Final Energy/Atom
-5.2471 eV
Corrected Energy
-20.9885 eV
-20.9885 eV = -20.9885 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)