material

IrW

ID:

mp-30744

DOI:

10.17188/1205103


Tags: Iridium tungsten (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
-0.301 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
20.52 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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]
SiC (mp-7631) <1 0 0> <1 1 0> 0.029 283.0
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.053 125.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.063 180.1
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.092 216.6
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.092 202.8
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.110 128.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.131 108.3
Te2W (mp-22693) <1 1 1> <1 0 1> 0.131 226.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.140 108.3
NaCl (mp-22862) <1 1 1> <0 1 0> 0.146 338.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.154 176.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.156 109.4
BN (mp-984) <1 1 1> <0 1 1> 0.175 202.8
C (mp-66) <1 1 1> <0 1 0> 0.178 176.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.181 176.4
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.188 54.2
GaN (mp-804) <0 0 1> <0 1 0> 0.193 27.1
TePb (mp-19717) <1 1 0> <0 1 1> 0.199 184.3
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.208 176.0
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.211 176.0
InP (mp-20351) <1 1 1> <0 1 0> 0.259 121.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.260 137.6
SiC (mp-7631) <1 0 1> <0 1 1> 0.268 331.8
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.301 129.0
GaN (mp-804) <1 1 0> <0 1 1> 0.329 147.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.335 137.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.342 162.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.351 137.6
Al2O3 (mp-1143) <1 1 0> <0 1 1> 0.351 110.6
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.353 258.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.354 112.6
Si (mp-149) <1 1 1> <0 1 1> 0.358 258.1
CsI (mp-614603) <1 1 1> <0 1 0> 0.361 108.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.379 184.3
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.411 338.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.413 312.7
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.418 202.8
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.433 257.3
InSb (mp-20012) <1 1 0> <0 1 1> 0.439 184.3
TePb (mp-19717) <1 0 0> <0 1 1> 0.450 129.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.455 200.1
BN (mp-984) <0 0 1> <1 1 1> 0.466 143.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.478 128.6
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.483 311.4
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.486 54.2
TiO2 (mp-390) <1 0 1> <1 1 1> 0.489 200.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.489 175.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.491 126.0
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.497 125.1
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.509 94.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
619 221 191 0 0 0
221 583 166 0 0 0
191 166 651 0 0 0
0 0 0 154 0 0
0 0 0 0 182 0
0 0 0 0 0 163
Compliance Tensor Sij (10-12Pa-1)
2 -0.6 -0.4 0 0 0
-0.6 2 -0.3 0 0 0
-0.4 -0.3 1.7 0 0 0
0 0 0 6.5 0 0
0 0 0 0 5.5 0
0 0 0 0 0 6.1
Shear Modulus GV
185 GPa
Bulk Modulus KV
334 GPa
Shear Modulus GR
181 GPa
Bulk Modulus KR
334 GPa
Shear Modulus GVRH
183 GPa
Bulk Modulus KVRH
334 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: W_pv Ir
Final Energy/Atom
-11.2136 eV
Corrected Energy
-44.8544 eV
-44.8544 eV = -44.8544 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104596

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)