material

ScIr3

ID:

mp-12593

DOI:

10.17188/1188996


Tags: Iridium scandium (3/1)

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
-0.593 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
16.76 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]
C (mp-66) <1 1 0> <1 1 0> 0.003 198.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 108.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.009 108.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 62.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.014 44.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.020 54.0
GaN (mp-804) <0 0 1> <1 1 1> 0.035 27.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.037 78.0
CdS (mp-672) <1 1 0> <1 1 0> 0.041 198.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.046 31.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.056 242.6
GaN (mp-804) <1 1 0> <1 1 0> 0.072 88.2
CdS (mp-672) <0 0 1> <1 1 1> 0.073 108.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.077 233.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.079 78.0
Au (mp-81) <1 0 0> <1 0 0> 0.085 140.3
Au (mp-81) <1 1 0> <1 1 0> 0.093 198.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.109 132.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.121 62.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.124 78.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.131 189.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.133 88.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.137 108.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.154 187.1
InP (mp-20351) <1 0 0> <1 0 0> 0.161 140.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.162 44.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.170 155.9
InP (mp-20351) <1 1 0> <1 1 0> 0.176 198.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.178 311.9
BN (mp-984) <1 1 1> <1 1 0> 0.179 308.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.190 132.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.201 78.0
Ag (mp-124) <1 0 0> <1 0 0> 0.224 140.3
Ni (mp-23) <1 0 0> <1 0 0> 0.232 62.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.240 81.0
Ag (mp-124) <1 1 0> <1 1 0> 0.246 198.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.261 243.1
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.263 324.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.288 220.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.288 280.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.292 108.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.294 171.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.295 62.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.295 171.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.308 296.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.325 78.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.329 44.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.335 46.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.377 176.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.381 54.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 202 202 0 0 0
202 325 202 0 0 0
202 202 325 0 0 0
0 0 0 165 0 0
0 0 0 0 165 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.3 -2.3 0 0 0
-2.3 5.9 -2.3 0 0 0
-2.3 -2.3 5.9 0 0 0
0 0 0 6.1 0 0
0 0 0 0 6.1 0
0 0 0 0 0 6.1
Shear Modulus GV
124 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
1.26
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ir
Final Energy/Atom
-8.8259 eV
Corrected Energy
-35.3036 eV
-35.3036 eV = -35.3036 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108568

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)