material

Ir3W

ID:

mp-30745

DOI:

10.17188/1205104

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
  3. Large change in b lattice parameter during relaxation.

Tags: Iridium tungsten (3/1)

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
-0.341 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
21.33 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.004 80.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.006 106.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.007 186.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.008 240.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.011 197.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.015 106.8
CdS (mp-672) <0 0 1> <0 0 1> 0.037 106.8
GaN (mp-804) <1 1 0> <1 0 1> 0.044 145.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.063 221.6
GaN (mp-804) <0 0 1> <0 0 1> 0.083 26.7
BN (mp-984) <0 0 1> <1 0 1> 0.089 181.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.095 251.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.105 123.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.113 172.4
Mg (mp-153) <1 1 0> <1 0 1> 0.120 145.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.139 53.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.141 172.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.158 106.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.167 26.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.169 26.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.179 172.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.179 106.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.190 172.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.261 123.1
GaN (mp-804) <1 1 1> <1 0 0> 0.346 123.1
InP (mp-20351) <1 1 1> <0 0 1> 0.348 186.9
Mg (mp-153) <0 0 1> <0 0 1> 0.356 26.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.373 201.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.390 80.1
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.391 326.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.422 53.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.443 123.1
C (mp-48) <1 0 1> <1 1 0> 0.444 255.9
C (mp-48) <0 0 1> <0 0 1> 0.455 186.9
Cu (mp-30) <1 1 1> <1 0 0> 0.480 246.2
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.493 270.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.497 197.0
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.526 255.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.541 320.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.545 172.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.562 186.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.569 254.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.569 295.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.583 172.4
Mg (mp-153) <1 1 1> <1 0 0> 0.607 123.1
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.612 254.2
Mg (mp-153) <1 0 0> <1 1 0> 0.613 298.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.620 344.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.621 53.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.633 127.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
622 203 210 0 0 0
203 622 210 0 0 0
210 210 673 0 0 0
0 0 0 166 0 0
0 0 0 0 166 0
0 0 0 0 0 210
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.5 -0.5 0 0 0
-0.5 1.9 -0.5 0 0 0
-0.5 -0.5 1.8 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 4.8
Shear Modulus GV
195 GPa
Bulk Modulus KV
352 GPa
Shear Modulus GR
192 GPa
Bulk Modulus KR
351 GPa
Shear Modulus GVRH
193 GPa
Bulk Modulus KVRH
351 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: W_pv Ir
Final Energy/Atom
-10.2305 eV
Corrected Energy
-81.8437 eV
-81.8437 eV = -81.8437 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 641166
  • 104598

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)