material

NbIr3

ID:

mp-1339

DOI:

10.17188/1189559


Tags: Iridium niobium (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
-0.582 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
18.30 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]
Au (mp-81) <1 0 0> <1 0 0> 0.001 139.1
Au (mp-81) <1 1 0> <1 1 0> 0.001 196.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.001 187.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 77.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 61.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 87.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.002 107.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 77.3
CdS (mp-672) <0 0 1> <1 1 1> 0.006 107.1
GaN (mp-804) <1 1 0> <1 1 0> 0.010 87.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 30.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.021 77.3
GaN (mp-804) <0 0 1> <1 1 1> 0.029 26.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.032 80.3
Ag (mp-124) <1 0 0> <1 0 0> 0.035 139.1
Ag (mp-124) <1 1 0> <1 1 0> 0.037 196.7
Ni (mp-23) <1 0 0> <1 0 0> 0.039 61.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.056 107.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.068 53.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.078 107.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.091 77.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.092 107.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.096 278.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.099 61.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.100 43.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.109 174.9
C (mp-48) <1 0 0> <1 1 0> 0.172 174.9
Mg (mp-153) <1 1 0> <1 1 0> 0.173 87.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.174 231.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.175 77.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.180 139.1
C (mp-66) <1 1 0> <1 1 0> 0.199 196.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.213 61.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.214 77.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.268 26.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.271 26.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.289 43.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.318 131.2
GaN (mp-804) <1 0 0> <1 1 0> 0.320 153.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.354 218.6
CdS (mp-672) <1 1 0> <1 1 0> 0.360 196.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.428 30.9
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.431 53.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.432 240.4
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.446 153.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.453 43.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.465 284.2
Mg (mp-153) <1 1 1> <1 1 1> 0.475 214.2
InP (mp-20351) <1 1 1> <1 1 1> 0.487 187.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.488 139.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
522 209 209 0 0 0
209 522 209 0 0 0
209 209 522 0 0 0
0 0 0 244 0 0
0 0 0 0 244 0
0 0 0 0 0 244
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.7 -0.7 0 0 0
-0.7 2.5 -0.7 0 0 0
-0.7 -0.7 2.5 0 0 0
0 0 0 4.1 0 0
0 0 0 0 4.1 0
0 0 0 0 0 4.1
Shear Modulus GV
209 GPa
Bulk Modulus KV
313 GPa
Shear Modulus GR
199 GPa
Bulk Modulus KR
313 GPa
Shear Modulus GVRH
204 GPa
Bulk Modulus KVRH
313 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Ir
Final Energy/Atom
-9.7610 eV
Corrected Energy
-39.0441 eV
-39.0441 eV = -39.0441 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 640843
  • 104515

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)