material

ScInAg2

ID:

mp-30347

DOI:

10.17188/1204762


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.314 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2InAg (mp-30344) 0.0000 0.000 3
Li2GePd (mp-30080) 0.0000 0.067 3
MnGaCo2 (mp-21171) 0.0000 0.000 3
Mn2AlCo (mp-13079) 0.0000 0.032 3
ZrZnCu2 (mp-11366) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mn3Si (mp-20211) 0.0000 0.000 2
NaIn (mp-20628) 0.0000 0.000 2
NdMg3 (mp-1787) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.024 2
Mg (mp-110) 0.0000 0.039 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Li (mp-135) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.620 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag In_d
Final Energy/Atom
-3.9946 eV
Corrected Energy
-15.9784 eV
-15.9784 eV = -15.9784 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58298
Submitted by
User remarks:
  • High pressure experimental phase
  • Silver indium scandium (2/1/1)

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)