material

V3Ir

ID:

mp-2006

DOI:

10.17188/1195220


Tags: Iridium vanadium (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
-0.491 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
10.45 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]
Cu (mp-30) <1 1 1> <1 1 1> 0.002 158.8
Ni (mp-23) <1 1 1> <1 1 1> 0.008 277.8
C (mp-66) <1 0 0> <1 0 0> 0.017 114.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.020 158.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 129.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.022 229.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.035 114.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.047 291.7
Ag (mp-124) <1 1 1> <1 1 1> 0.061 119.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.062 158.8
Ag (mp-124) <1 1 0> <1 1 0> 0.062 97.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.068 158.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.070 129.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.071 158.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.072 158.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.073 114.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.074 119.1
Mg (mp-153) <1 1 0> <1 1 0> 0.075 259.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.078 229.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.082 160.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.089 206.2
C (mp-48) <0 0 1> <1 0 0> 0.110 183.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.115 206.2
Te2W (mp-22693) <1 1 1> <1 1 0> 0.121 226.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.139 259.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.166 114.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.171 91.7
Au (mp-81) <1 1 1> <1 1 1> 0.180 119.1
Au (mp-81) <1 1 0> <1 1 0> 0.184 97.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.200 129.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.213 275.0
GaN (mp-804) <1 1 0> <1 1 0> 0.214 259.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.224 206.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.257 259.3
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.281 277.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.283 277.8
Ni (mp-23) <1 1 0> <1 1 0> 0.283 194.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.292 226.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.352 356.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.364 183.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.368 275.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.373 206.2
CdS (mp-672) <1 1 1> <1 0 0> 0.394 206.2
C (mp-48) <1 0 1> <1 1 0> 0.397 162.0
C (mp-48) <1 0 0> <1 1 0> 0.411 324.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.418 356.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.424 114.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.435 356.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.437 129.6
Mg (mp-153) <1 0 1> <1 1 1> 0.439 277.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
450 133 133 0 0 0
133 450 133 -0 0 0
133 133 450 0 0 0
0 -0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.6 0 0 0
-0.6 2.6 -0.6 0 0 0
-0.6 -0.6 2.6 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
125 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
119 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Ir
Final Energy/Atom
-9.5159 eV
Corrected Energy
-76.1269 eV
-76.1269 eV = -76.1269 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104592
  • 641163
  • 641151

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)