material

ScInAg2

ID:

mp-30347

DOI:

10.17188/1204762


Tags: Silver indium scandium (2/1/1)

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
Unknown
Formation Energy / Atom
-0.316 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
7.89 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 ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2W (mp-22693) <0 1 0> <1 0 0> -0.014 324.8
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.008 185.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.000 324.8
Au (mp-81) <1 1 0> <1 1 0> 0.000 196.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 262.4
GaN (mp-804) <1 1 0> <1 1 0> 0.002 262.4
GaN (mp-804) <0 0 1> <1 1 1> 0.007 80.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.014 80.4
Ag (mp-124) <1 1 0> <1 1 0> 0.015 196.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.017 232.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.018 160.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.021 232.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.022 232.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.031 278.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.033 131.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.034 278.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.034 262.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.035 278.4
C (mp-66) <1 0 0> <1 0 0> 0.037 232.0
GaP (mp-2490) <1 1 1> <1 1 0> 0.038 262.4
BN (mp-984) <0 0 1> <1 0 0> 0.039 232.0
Mg (mp-153) <1 1 0> <1 1 0> 0.057 262.4
C (mp-66) <1 1 0> <1 1 0> 0.059 196.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.060 241.1
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.062 262.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.081 262.4
Si (mp-149) <1 1 1> <1 1 0> 0.088 262.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.091 328.1
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.093 262.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.100 160.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.100 232.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.112 328.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.112 185.6
Cu (mp-30) <1 0 0> <1 0 0> 0.112 232.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.114 278.4
BN (mp-984) <1 0 0> <1 0 0> 0.114 232.0
CdS (mp-672) <1 1 0> <1 1 0> 0.115 196.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.158 131.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.170 185.6
CdS (mp-672) <0 0 1> <1 1 1> 0.184 241.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.195 232.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.198 232.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.199 262.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.207 262.4
C (mp-48) <0 0 1> <1 0 0> 0.224 324.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.233 131.2
InP (mp-20351) <1 1 0> <1 1 0> 0.234 196.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.238 328.1
InP (mp-20351) <1 1 1> <1 1 1> 0.246 241.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.247 324.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 84 84 0 0 0
84 82 84 0 0 0
84 84 82 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
-426.8 215.4 215.4 0 0 0
215.4 -426.8 215.4 0 0 0
215.4 215.4 -426.8 0 0 0
0 0 0 17.4 0 0
0 0 0 0 17.4 0
0 0 0 0 0 17.4
Shear Modulus GV
34 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
-91.02
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag In_d
Final Energy/Atom
-3.9946 eV
Corrected Energy
-15.9782 eV
-15.9782 eV = -15.9782 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58298

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)