material

Sc2AgIr

ID:

mp-862432

DOI:

10.17188/1309445


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
-0.656 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.017 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
8.83 g/cm3

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

Decomposes To
Sc11Ir4 + ScIr + ScAg2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 187.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.003 229.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 306.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.004 44.2
Ge (mp-32) <1 1 0> <1 1 0> 0.005 187.4
Ge (mp-32) <1 1 1> <1 1 1> 0.005 229.5
AlN (mp-661) <0 0 1> <1 1 1> 0.006 76.5
Ni (mp-23) <1 0 0> <1 0 0> 0.007 220.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.007 309.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.009 220.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.010 76.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.011 306.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.011 44.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.011 62.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.011 76.5
InP (mp-20351) <1 0 0> <1 0 0> 0.013 176.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.016 187.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.016 229.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.019 44.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.020 62.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.020 76.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.023 353.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.024 76.5
Cu (mp-30) <1 0 0> <1 0 0> 0.034 220.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.035 187.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.042 249.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.046 187.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.049 176.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.059 309.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.060 309.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.061 220.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.072 187.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.084 309.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.086 124.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.114 353.3
Cu (mp-30) <1 1 0> <1 0 0> 0.116 353.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.124 220.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.132 353.3
GaTe (mp-542812) <1 0 0> <1 1 0> 0.135 312.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.138 229.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.143 220.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.147 187.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.153 312.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.161 265.0
Mg (mp-153) <1 0 0> <1 1 0> 0.162 249.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.164 353.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.166 62.5
Au (mp-81) <1 0 0> <1 0 0> 0.170 88.3
Al (mp-134) <1 1 0> <1 1 0> 0.176 187.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.179 124.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
154 105 105 0 0 0
105 154 105 0 0 0
105 105 154 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
14.7 -6 -6 0 0 0
-6 14.7 -6 0 0 0
-6 -6 14.7 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 21.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag Ir
Final Energy/Atom
-6.7457 eV
Corrected Energy
-26.9828 eV
-26.9828 eV = -26.9828 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)