material

ScZn2Ag

ID:

mp-867109

DOI:

10.17188/1311744


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
-0.279 eV

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

Energy Above Hull / Atom
0.003 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
6.91 g/cm3

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

Decomposes To
ScAg4 + ScZn3 + ScAg2
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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 291.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.004 291.2
Ni (mp-23) <1 0 0> <1 0 0> 0.010 210.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.015 210.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.018 218.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.028 336.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.028 336.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.030 291.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.032 84.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.039 210.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.040 210.2
Cu (mp-30) <1 0 0> <1 0 0> 0.057 168.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.060 178.3
C (mp-66) <1 0 0> <1 0 0> 0.067 168.1
Cu (mp-30) <1 1 1> <1 1 1> 0.068 291.2
Ge (mp-32) <1 0 0> <1 0 0> 0.071 168.1
C (mp-66) <1 1 1> <1 1 1> 0.079 291.2
GaN (mp-804) <0 0 1> <1 1 0> 0.085 178.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.086 210.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.090 178.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.093 297.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.093 178.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.094 178.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.094 297.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.094 291.2
C (mp-48) <0 0 1> <1 1 0> 0.097 237.8
CdS (mp-672) <1 1 1> <1 0 0> 0.097 210.2
BN (mp-984) <1 0 1> <1 1 1> 0.100 218.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.111 145.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.118 126.1
Mg (mp-153) <0 0 1> <1 0 0> 0.122 210.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.129 168.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.143 294.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.146 294.2
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.156 218.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.166 118.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.173 168.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.192 168.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.209 59.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.210 237.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.211 178.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.215 252.2
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.217 145.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.217 178.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.232 168.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.232 237.8
C (mp-48) <1 0 0> <1 0 0> 0.233 252.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.235 336.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.237 178.3
Ni (mp-23) <1 1 0> <1 0 0> 0.238 336.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 71 71 0 0 0
71 101 71 0 0 0
71 71 101 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
23.9 -9.9 -9.9 0 0 0
-9.9 23.9 -9.9 0 0 0
-9.9 -9.9 23.9 0 0 0
0 0 0 15.9 0 0
0 0 0 0 15.9 0
0 0 0 0 0 15.9
Shear Modulus GV
44 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
2.98
Poisson's Ratio
0.31

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 Ag
Final Energy/Atom
-3.2054 eV
Corrected Energy
-12.8216 eV
-12.8216 eV = -12.8216 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)