material

ScIr

ID:

mp-1129

DOI:

10.17188/1187713


Tags: Iridium 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
-1.051 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
11.66 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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 52.2
C (mp-66) <1 1 0> <1 1 0> 0.000 162.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.000 209.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 162.6
Cu (mp-30) <1 0 0> <1 0 0> 0.002 52.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 162.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 162.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 83.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 162.6
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.020 126.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.021 251.2
GaN (mp-804) <1 0 1> <1 0 0> 0.027 114.9
BN (mp-984) <1 1 1> <1 0 0> 0.038 135.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.056 162.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.056 44.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.064 280.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.078 280.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.086 126.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.091 162.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.108 323.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.116 144.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.117 240.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.118 162.6
AlN (mp-661) <0 0 1> <1 1 1> 0.128 162.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.132 146.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.146 162.6
AlN (mp-661) <1 1 0> <1 1 0> 0.147 162.6
Ag (mp-124) <1 1 0> <1 1 0> 0.155 266.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.159 118.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.160 292.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.169 126.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.173 325.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.181 162.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.183 325.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.189 323.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.194 162.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.205 177.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.213 261.2
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.216 282.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.221 104.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.221 88.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.241 133.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.246 188.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.264 44.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.266 135.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.269 104.5
GaN (mp-804) <1 1 1> <1 1 0> 0.273 310.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.282 188.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.287 135.8
Mg (mp-153) <1 0 1> <1 0 0> 0.289 114.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 122 122 0 0 0
122 253 122 0 0 0
122 122 253 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
5.8 -1.9 -1.9 0 0 0
-1.9 5.8 -1.9 0 0 0
-1.9 -1.9 5.8 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
76 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.07
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
-8.6496 eV
Corrected Energy
-17.2993 eV
-17.2993 eV = -17.2993 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 657998
  • 104557
  • 640974

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)