material

IrN2

ID:

mp-415

DOI:

10.17188/1207893


Tags: Iridium nitride (1/2) Iridium dinitride

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
0.167 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.167 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
12.99 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ir + N2
Band Gap
0.318 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.043 192.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.045 156.3
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.045 342.4
DyScO3 (mp-31120) <0 0 1> <1 1 -1> 0.072 218.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.075 299.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.093 284.3
PbS (mp-21276) <1 1 0> <1 0 -1> 0.097 255.9
Mg (mp-153) <1 1 1> <0 0 1> 0.102 120.3
LiF (mp-1138) <1 1 0> <1 0 -1> 0.105 142.1
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.112 113.7
Ni (mp-23) <1 1 1> <1 0 -1> 0.114 85.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.120 192.6
Te2W (mp-22693) <0 1 1> <0 1 1> 0.120 232.2
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.125 273.6
YVO4 (mp-19133) <1 0 0> <1 1 -1> 0.135 182.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.135 192.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.137 96.3
KCl (mp-23193) <1 1 0> <1 1 -1> 0.142 291.7
Mg (mp-153) <0 0 1> <1 0 -1> 0.146 113.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.149 216.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.151 366.4
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.151 273.9
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.160 251.1
Si (mp-149) <1 0 0> <0 0 1> 0.166 120.3
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.168 45.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.170 192.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.174 120.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.179 192.6
TbScO3 (mp-31119) <0 0 1> <1 1 -1> 0.180 218.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.187 120.3
YAlO3 (mp-3792) <0 1 1> <1 1 -1> 0.190 145.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.200 192.6
C (mp-48) <0 0 1> <1 0 -1> 0.203 85.3
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.212 68.5
Al (mp-134) <1 0 0> <0 1 0> 0.217 114.1
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.219 114.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.219 216.6
ZnO (mp-2133) <1 1 0> <0 1 0> 0.221 91.3
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.223 113.7
WS2 (mp-224) <0 0 1> <1 0 -1> 0.224 113.7
ZnO (mp-2133) <1 1 1> <0 1 0> 0.238 159.8
Cu (mp-30) <1 1 1> <1 1 0> 0.240 366.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.243 216.6
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.245 45.7
ZrO2 (mp-2858) <1 0 1> <1 1 -1> 0.250 255.2
CdWO4 (mp-19387) <1 1 0> <0 1 1> 0.257 165.9
C (mp-48) <1 1 1> <1 0 1> 0.259 234.5
BN (mp-984) <0 0 1> <1 0 -1> 0.263 113.7
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.266 298.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.274 120.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
719 113 166 0 69 0
113 805 128 0 26 0
166 128 735 0 -16 0
0 0 0 161 0 30
69 26 -16 0 182 0
0 0 0 30 0 144
Compliance Tensor Sij (10-12Pa-1)
1.5 -0.1 -0.3 0 -0.6 0
-0.1 1.3 -0.2 0 -0.1 0
-0.3 -0.2 1.5 0 0.3 0
0 0 0 6.5 0 -1.3
-0.6 -0.1 0.3 0 5.8 0
0 0 0 -1.3 0 7.2
Shear Modulus GV
221 GPa
Bulk Modulus KV
342 GPa
Shear Modulus GR
191 GPa
Bulk Modulus KR
337 GPa
Shear Modulus GVRH
206 GPa
Bulk Modulus KVRH
339 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: N Ir
Final Energy/Atom
-8.0906 eV
Corrected Energy
-97.0876 eV
-97.0876 eV = -97.0876 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240755
  • 160623

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)