material

Y(SiIr)2

ID:

mp-4653

DOI:

10.17188/1208314


Tags: Yttrium iridium silicide (1/2/2) - LT Iridium yttrium silicide (2/1/2) - LT Iridium yttrium silicide (2/1/2)

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
-1.080 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
10.54 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 66.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.002 57.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.002 16.7
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.003 115.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.011 300.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.012 231.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.019 57.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.020 57.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.022 267.1
Si (mp-149) <1 0 0> <0 0 1> 0.026 150.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.032 150.3
Ge (mp-32) <1 0 0> <0 0 1> 0.033 33.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.034 231.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.036 300.5
BN (mp-984) <0 0 1> <1 1 0> 0.042 115.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.044 173.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.049 288.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.049 350.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.057 231.0
C (mp-48) <0 0 1> <1 1 1> 0.057 180.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.060 217.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.065 115.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.066 115.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.068 166.9
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.068 173.2
SiC (mp-11714) <1 1 1> <1 0 1> 0.071 220.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.077 115.5
GaN (mp-804) <0 0 1> <1 1 0> 0.080 115.5
C (mp-48) <1 1 1> <1 0 0> 0.081 204.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.087 333.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.092 150.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.105 245.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.109 33.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.115 308.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.117 133.6
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.134 180.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.155 132.3
SiC (mp-7631) <0 0 1> <1 0 1> 0.158 132.3
Mg (mp-153) <0 0 1> <1 1 0> 0.159 115.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.169 326.6
SiC (mp-8062) <1 1 1> <1 0 1> 0.169 132.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.178 33.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.180 150.3
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.186 173.2
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.190 173.2
C (mp-66) <1 1 0> <1 1 1> 0.213 180.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.230 220.5
AlN (mp-661) <0 0 1> <1 0 1> 0.239 176.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.245 163.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.256 283.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
307 135 99 0 0 0
135 307 99 0 0 0
99 99 300 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.6 -0.9 0 0 0
-1.6 4.2 -0.9 0 0 0
-0.9 -0.9 3.9 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 7.2
Shear Modulus GV
105 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Si Y_sv Ir
Final Energy/Atom
-8.0902 eV
Corrected Energy
-40.4512 eV
-40.4512 eV = -40.4512 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181768
  • 44667
  • 641030
  • 600299

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)