material

Nb3Ir

ID:

mp-1458

DOI:

10.17188/1190735


Tags: Iridium niobium (1/3)

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
-0.386 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
11.23 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
Pm3n [223]
Hall
-P 4n 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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.008 139.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.012 215.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.012 342.0
Mg (mp-153) <1 1 1> <1 0 0> 0.012 241.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.013 241.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.024 152.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.043 295.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.047 186.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.047 342.0
Mg (mp-153) <0 0 1> <1 1 1> 0.047 139.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.048 152.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.058 134.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.059 342.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.063 241.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.065 107.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.067 325.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.076 134.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.078 325.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.090 188.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.100 325.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.125 188.1
InP (mp-20351) <1 1 1> <1 1 1> 0.126 186.2
InP (mp-20351) <1 1 0> <1 1 0> 0.129 152.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.142 139.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.144 139.6
GaN (mp-804) <0 0 1> <1 1 1> 0.150 186.2
Si (mp-149) <1 1 0> <1 1 0> 0.159 342.0
C (mp-66) <1 0 0> <1 0 0> 0.163 215.0
Si (mp-149) <1 0 0> <1 0 0> 0.171 241.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.173 342.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.175 215.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.179 76.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.181 53.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.186 241.8
Ge (mp-32) <1 0 0> <1 0 0> 0.190 134.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.190 228.0
CdS (mp-672) <0 0 1> <1 1 1> 0.203 46.5
BN (mp-984) <1 1 1> <1 1 0> 0.207 342.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.226 241.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.228 304.0
LaF3 (mp-905) <1 1 0> <1 1 1> 0.233 93.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.240 186.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.246 152.0
C (mp-48) <0 0 1> <1 1 0> 0.254 190.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.261 215.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.265 107.5
C (mp-48) <1 0 1> <1 0 0> 0.269 295.6
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.281 342.0
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.289 325.8
AlN (mp-661) <0 0 1> <1 1 1> 0.293 325.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
429 120 120 0 0 0
120 429 120 0 0 0
120 120 429 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.6 -0.6 0 0 0
-0.6 2.7 -0.6 0 0 0
-0.6 -0.6 2.7 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
109 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Ir
Final Energy/Atom
-10.1897 eV
Corrected Energy
-81.5177 eV
-81.5177 eV = -81.5177 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104512
  • 640832
  • 640840
  • 640833

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)