material

Sc2GaAg

ID:

mp-862339

DOI:

10.17188/1309419


Material Details

Final Magnetic Moment
-0.001 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
-0.469 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
5.61 g/cm3

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

Decomposes To
ScAg2 + Sc3Ga2
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]
GaN (mp-804) <0 0 1> <1 1 1> 0.001 80.5
Au (mp-81) <1 1 0> <1 1 0> 0.002 197.2
GaN (mp-804) <1 1 0> <1 1 0> 0.002 263.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.007 263.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.008 161.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.018 131.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.020 325.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.027 80.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.027 278.9
Ag (mp-124) <1 1 0> <1 1 0> 0.029 197.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.031 241.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.035 278.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.036 241.6
C (mp-66) <1 1 0> <1 1 0> 0.036 197.2
C (mp-66) <1 0 0> <1 0 0> 0.060 232.4
Mg (mp-153) <1 1 0> <1 1 0> 0.075 263.0
GaP (mp-2490) <1 1 1> <1 1 0> 0.078 263.0
CdS (mp-672) <1 1 0> <1 1 0> 0.080 197.2
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.087 263.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.089 185.9
Cu (mp-30) <1 0 0> <1 0 0> 0.090 232.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.091 278.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.093 263.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.109 263.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.115 161.0
BN (mp-984) <1 0 0> <1 0 0> 0.128 232.4
CdS (mp-672) <0 0 1> <1 1 1> 0.136 241.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.141 328.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.143 232.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.160 185.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.178 328.7
Si (mp-149) <1 1 1> <1 1 0> 0.182 263.0
InP (mp-20351) <1 1 0> <1 1 0> 0.184 197.2
InP (mp-20351) <1 1 1> <1 1 1> 0.189 241.6
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.190 263.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.195 131.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.248 278.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.256 232.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.265 232.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.266 232.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.276 131.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.287 325.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.295 161.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.319 263.0
BN (mp-984) <0 0 1> <1 0 0> 0.322 325.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.348 185.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.352 232.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.356 328.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.359 93.0
Au (mp-81) <1 0 0> <1 0 0> 0.393 232.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 64 64 -0 0 0
64 112 64 -0 0 0
64 64 112 -0 0 0
-0 -0 -0 52 0 0
0 0 0 0 52 -0
0 0 0 0 -0 52
Compliance Tensor Sij (10-12Pa-1)
15.1 -5.5 -5.5 0 0 0
-5.5 15.1 -5.5 0 0 0
-5.5 -5.5 15.1 0 0 0
0 0 0 19.4 0 0
0 0 0 0 19.4 0
0 0 0 0 0 19.4
Shear Modulus GV
41 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d Ag
Final Energy/Atom
-5.0998 eV
Corrected Energy
-20.3992 eV
-20.3992 eV = -20.3992 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)