material

YIr2

ID:

mp-2762

DOI:

10.17188/1201821


Tags: Iridium yttrium (2/1)

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
-0.796 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
14.36 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 288.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 288.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.006 81.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.006 99.9
C (mp-66) <1 0 0> <1 0 0> 0.010 115.3
C (mp-66) <1 1 0> <1 1 0> 0.011 163.1
C (mp-48) <0 0 1> <1 1 1> 0.011 99.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.012 244.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.012 299.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.015 99.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.021 99.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.021 163.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.030 57.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.032 163.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.048 163.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.048 163.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.053 288.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.077 230.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.085 288.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.089 299.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.090 299.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.090 299.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.096 163.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.114 115.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.130 288.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.138 163.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.157 288.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.157 244.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.173 299.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.243 244.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.248 115.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.256 288.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.256 230.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.259 163.1
BN (mp-984) <1 0 0> <1 0 0> 0.267 57.7
InP (mp-20351) <1 0 0> <1 0 0> 0.298 288.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.321 99.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.326 230.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.336 244.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.340 299.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.354 288.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.362 244.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.389 288.3
Cu (mp-30) <1 1 1> <1 1 1> 0.389 299.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.391 244.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.396 299.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.413 173.0
Al (mp-134) <1 0 0> <1 0 0> 0.422 288.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.463 81.6
Au (mp-81) <1 0 0> <1 0 0> 0.466 230.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
286 151 151 0 0 0
151 286 151 0 0 0
151 151 286 0 0 0
0 0 0 104 0 0
0 0 0 0 104 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.9 -1.9 0 0 0
-1.9 5.5 -1.9 0 0 0
-1.9 -1.9 5.5 0 0 0
0 0 0 9.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 9.6
Shear Modulus GV
90 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Ir
Final Energy/Atom
-8.8632 eV
Corrected Energy
-53.1794 eV
-53.1794 eV = -53.1794 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104601
  • 104602
  • 641183
  • 641180
  • 641175

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)