material

ScAg

ID:

mp-11237

DOI:

10.17188/1187661


Tags: Silver scandium (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
-0.279 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
6.21 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
Pm3m [221]
Hall
-P 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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 296.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 154.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 267.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 61.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 61.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 154.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.005 267.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.006 296.6
InP (mp-20351) <1 1 0> <1 1 0> 0.006 50.3
InP (mp-20351) <1 1 1> <1 1 1> 0.006 61.7
Mg (mp-153) <0 0 1> <1 1 1> 0.007 61.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.017 154.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.018 143.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.018 267.2
CdS (mp-672) <0 0 1> <1 1 1> 0.021 61.7
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.023 261.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.026 184.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.027 106.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.029 151.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.030 185.0
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.032 251.7
Ge (mp-32) <1 0 0> <1 0 0> 0.032 296.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.034 59.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.036 154.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.037 154.3
Si (mp-149) <1 0 0> <1 0 0> 0.038 59.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.041 267.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.046 249.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.048 154.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.049 213.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.049 184.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.050 143.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.052 267.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.060 94.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.061 184.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.063 178.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.077 184.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.080 185.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.084 184.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.090 184.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.093 50.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.095 61.7
BN (mp-984) <1 1 0> <1 0 0> 0.096 237.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.098 106.8
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.098 226.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.105 61.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.108 184.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.109 151.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.118 234.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.119 318.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 69 69 0 0 0
69 108 69 0 0 0
69 69 108 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
18.3 -7.1 -7.1 0 0 0
-7.1 18.3 -7.1 0 0 0
-7.1 -7.1 18.3 0 0 0
0 0 0 22.2 0 0
0 0 0 0 22.2 0
0 0 0 0 0 22.2
Shear Modulus GV
35 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag
Final Energy/Atom
-4.8599 eV
Corrected Energy
-9.7197 eV
-9.7197 eV = -9.7197 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58348

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)