material

Sc2AlZn

ID:

mp-862548

DOI:

10.17188/1309461


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
-0.422 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
3.94 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]
Mg (mp-153) <0 0 1> <1 1 1> 0.001 78.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.001 227.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 128.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.002 128.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.016 91.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.020 78.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.020 78.9
Au (mp-81) <1 0 0> <1 0 0> 0.024 227.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.027 227.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.046 315.6
C (mp-66) <1 0 0> <1 0 0> 0.047 227.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.048 322.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.049 128.8
Ni (mp-23) <1 1 0> <1 1 0> 0.052 193.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.061 182.2
Ag (mp-124) <1 0 0> <1 0 0> 0.072 227.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.073 157.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.081 257.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.092 193.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.092 193.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.093 315.6
CdS (mp-672) <1 0 0> <1 0 0> 0.094 227.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.102 227.8
Ag (mp-124) <1 1 0> <1 1 0> 0.104 193.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.115 78.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.118 257.7
Mg (mp-153) <1 1 0> <1 1 0> 0.121 257.7
Si (mp-149) <1 1 1> <1 1 0> 0.123 257.7
GaN (mp-804) <0 0 1> <1 1 0> 0.128 322.1
Al (mp-134) <1 1 0> <1 1 0> 0.136 257.7
Si (mp-149) <1 1 0> <1 1 0> 0.136 128.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.144 128.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.154 227.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.168 257.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.169 227.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.174 227.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.183 322.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.189 322.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.190 236.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.190 273.3
Au (mp-81) <1 1 0> <1 1 0> 0.201 193.3
BN (mp-984) <0 0 1> <1 0 0> 0.214 227.8
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.215 315.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.215 257.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.218 182.2
GaN (mp-804) <1 1 0> <1 1 0> 0.222 257.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.229 322.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.241 227.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.250 318.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.250 318.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
102 63 63 0 0 0
63 102 63 0 0 0
63 63 102 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
18.6 -7.1 -7.1 0 0 0
-7.1 18.6 -7.1 0 0 0
-7.1 -7.1 18.6 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
56 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
2.80
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Al Zn
Final Energy/Atom
-4.8420 eV
Corrected Energy
-19.3679 eV
-19.3679 eV = -19.3679 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)