material

VIr

ID:

mp-569250

DOI:

10.17188/1275001


Tags: Iridium vanadium (1/1) Iridium vanadium (1/1) - alpha

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
Non-magnetic
Formation Energy / Atom
-0.521 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
14.53 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
Cmmm [65]
Hall
-C 2 2
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]
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.011 131.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.013 172.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.027 157.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.027 157.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.027 157.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.036 226.8
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.037 151.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.045 157.5
InP (mp-20351) <1 1 1> <0 1 0> 0.050 246.2
Te2W (mp-22693) <1 1 1> <1 1 0> 0.057 226.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.076 131.3
Cu (mp-30) <1 1 1> <0 0 1> 0.087 157.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.090 176.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.103 191.2
TiO2 (mp-390) <1 0 1> <1 1 1> 0.113 280.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.116 275.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.121 76.5
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.125 131.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.125 131.3
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.126 175.1
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.135 180.6
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.147 213.3
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.169 213.3
CdS (mp-672) <1 0 0> <1 0 0> 0.177 57.4
NaCl (mp-22862) <1 1 0> <1 0 0> 0.180 229.4
KCl (mp-23193) <1 1 0> <1 0 1> 0.186 175.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.190 114.7
CdS (mp-672) <0 0 1> <0 1 1> 0.196 213.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.197 197.0
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.202 229.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.204 151.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.219 191.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.219 65.7
C (mp-48) <0 0 1> <0 1 0> 0.220 147.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.239 191.2
Al (mp-134) <1 1 0> <1 0 0> 0.240 114.7
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.253 180.6
CdS (mp-672) <1 1 0> <0 0 1> 0.254 196.9
LiF (mp-1138) <1 1 1> <0 1 0> 0.277 114.9
Si (mp-149) <1 1 1> <0 0 1> 0.287 157.5
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.288 128.0
PbS (mp-21276) <1 1 1> <0 1 0> 0.292 246.2
LaF3 (mp-905) <1 0 1> <0 1 0> 0.294 279.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.305 157.5
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.307 131.3
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.330 126.0
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.331 311.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.334 328.3
AlN (mp-661) <1 1 0> <0 1 0> 0.340 295.5
Ag (mp-124) <1 1 1> <0 0 1> 0.347 118.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
413 242 175 0 0 0
242 411 167 0 0 0
175 167 465 0 0 0
0 0 0 164 0 0
0 0 0 0 88 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
3.9 -2 -0.8 0 0 0
-2 3.9 -0.6 0 0 0
-0.8 -0.6 2.7 0 0 0
0 0 0 6.1 0 0
0 0 0 0 11.3 0
0 0 0 0 0 9
Shear Modulus GV
120 GPa
Bulk Modulus KV
273 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
273 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
273 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: V_pv Ir
Final Energy/Atom
-9.4929 eV
Corrected Energy
-37.9718 eV
-37.9718 eV = -37.9718 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 169384
  • 104590

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)