material

Sc2ZnAu

ID:

mp-862257

DOI:

10.17188/1309383


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
-0.595 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
7.54 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 79.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 79.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.005 317.4
C (mp-66) <1 0 0> <1 0 0> 0.009 229.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.010 129.6
Mg (mp-153) <0 0 1> <1 1 1> 0.013 79.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.015 229.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.028 317.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.033 229.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.035 324.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.035 129.6
Ag (mp-124) <1 1 0> <1 1 0> 0.036 194.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.040 79.4
Mg (mp-153) <1 1 0> <1 1 0> 0.049 259.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.079 259.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.079 91.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.079 158.7
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.087 259.2
Si (mp-149) <1 1 1> <1 1 0> 0.087 259.2
Au (mp-81) <1 0 0> <1 0 0> 0.096 229.1
Au (mp-81) <1 1 0> <1 1 0> 0.104 194.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.108 274.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.109 129.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.110 259.2
GaN (mp-804) <1 1 0> <1 1 0> 0.120 259.2
CdS (mp-672) <0 0 1> <1 1 1> 0.125 317.4
GaN (mp-804) <0 0 1> <1 1 0> 0.126 324.0
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.146 317.4
Ni (mp-23) <1 1 0> <1 1 0> 0.149 194.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.153 324.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.170 183.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.184 274.9
Ag (mp-124) <1 0 0> <1 0 0> 0.189 229.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.209 158.7
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.212 158.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.223 183.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.227 259.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.245 129.6
BN (mp-984) <0 0 1> <1 0 0> 0.256 229.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.266 229.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.267 229.1
BN (mp-984) <1 0 0> <1 0 0> 0.269 229.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.280 229.1
Al (mp-134) <1 1 0> <1 1 0> 0.282 259.2
Si (mp-149) <1 1 0> <1 1 0> 0.282 129.6
C (mp-48) <0 0 1> <1 0 0> 0.286 320.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.294 129.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.304 259.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.318 320.7
C (mp-66) <1 1 0> <1 1 0> 0.328 194.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 72 72 0 0 0
72 127 72 0 0 0
72 72 127 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
13.2 -4.8 -4.8 0 0 0
-4.8 13.2 -4.8 0 0 0
-4.8 -4.8 13.2 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 17.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Zn Au
Final Energy/Atom
-4.8972 eV
Corrected Energy
-19.5888 eV
-19.5888 eV = -19.5888 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)