material

YIr

ID:

mp-30746

DOI:

10.17188/1205105


Tags: Iridium yttrium (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
-0.805 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
11.48 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]
Mg (mp-153) <0 0 1> <1 1 1> 0.000 61.4
InP (mp-20351) <1 1 0> <1 1 0> 0.000 50.2
InP (mp-20351) <1 1 1> <1 1 1> 0.000 61.4
CdS (mp-672) <0 0 1> <1 1 1> 0.004 61.4
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.005 143.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.009 106.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.010 150.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.010 184.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 295.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.018 153.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.018 266.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.019 153.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.020 266.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.020 61.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.021 61.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.026 143.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.026 183.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.027 153.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.028 266.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.031 153.7
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.033 250.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.040 153.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.041 266.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.043 295.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.067 183.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.076 153.7
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.076 260.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.078 266.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.081 61.4
BN (mp-984) <1 1 0> <1 0 0> 0.090 236.4
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.094 184.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.100 183.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.109 317.7
Ge (mp-32) <1 0 0> <1 0 0> 0.116 295.6
InP (mp-20351) <1 0 0> <1 1 0> 0.117 250.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.118 59.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.121 183.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.121 284.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.126 184.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.128 184.3
Si (mp-149) <1 0 0> <1 0 0> 0.128 59.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.133 167.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.140 319.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.145 248.3
AlN (mp-661) <1 1 0> <1 1 0> 0.145 300.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.150 133.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.154 317.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.155 212.8
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.158 317.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.162 260.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 100 100 0 0 0
100 186 100 0 0 0
100 100 186 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
8.6 -3 -3 0 0 0
-3 8.6 -3 0 0 0
-3 -3 8.6 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 18.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.07
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: Y_sv Ir
Final Energy/Atom
-8.4721 eV
Corrected Energy
-16.9442 eV
-16.9442 eV = -16.9442 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104600

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)