material

ScAg4

ID:

mp-30354

DOI:

10.17188/1204769


Tags: Silver scandium (4/1)

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
-0.197 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
8.59 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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]
CsI (mp-614603) <1 1 0> <1 0 1> 0.005 262.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.008 223.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.016 330.5
C (mp-48) <1 0 1> <1 0 0> 0.018 220.4
AlN (mp-661) <0 0 1> <1 1 0> 0.019 272.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.022 192.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.022 192.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.030 178.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.030 82.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.032 303.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.034 350.6
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.035 262.6
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.039 262.6
InP (mp-20351) <1 0 0> <0 0 1> 0.040 178.9
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.051 110.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.062 177.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.066 220.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.072 272.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.079 247.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.087 165.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.087 165.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.092 89.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.099 233.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.102 233.7
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.102 315.2
Ge (mp-32) <1 0 0> <1 0 0> 0.105 165.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.110 303.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.113 137.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.116 223.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.121 303.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.124 44.7
BN (mp-984) <0 0 1> <1 0 0> 0.124 303.0
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.125 311.6
Ge (mp-32) <1 1 0> <1 1 0> 0.126 233.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.136 194.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.143 82.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.144 272.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.145 330.5
GaN (mp-804) <1 1 1> <1 0 0> 0.148 247.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.148 272.7
Te2W (mp-22693) <0 0 1> <1 1 1> 0.148 177.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.149 247.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.150 44.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.162 223.6
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.162 110.2
Al (mp-134) <1 0 0> <1 0 0> 0.168 82.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.170 116.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.170 272.7
Al (mp-134) <1 1 0> <1 1 0> 0.172 116.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.172 137.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 79 79 -0 -0 0
79 127 71 -11 -0 -0
79 71 127 11 0 -0
-0 -11 11 42 -0 -0
-0 -0 0 -0 57 -0
0 -0 -0 -0 -0 57
Compliance Tensor Sij (10-12Pa-1)
18 -7.2 -7.2 0 0 0
-7.2 15.2 -4.5 5.1 0 0
-7.2 -4.5 15.2 -5.1 0 0
0 5.1 -5.1 26.2 0 0
0 0 0 0 17.6 0
0 0 0 0 0 17.6
Shear Modulus GV
41 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag
Final Energy/Atom
-3.7288 eV
Corrected Energy
-18.6441 eV
-18.6441 eV = -18.6441 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 605794
  • 58349

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)