material

VIr

ID:

mp-1281

DOI:

10.17188/1189210


Tags: Iridium vanadium (1/1) Iridium vanadium (1/1) - L10, HT Iridium vanadium (1.8/2.2)

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
-0.497 eV

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

Energy Above Hull / Atom
0.024 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
14.48 g/cm3

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

Decomposes To
VIr
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.008 30.2
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.009 189.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.009 128.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.016 162.2
Mg (mp-153) <1 1 1> <0 0 1> 0.021 30.2
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.035 143.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.039 162.2
CsI (mp-614603) <1 1 1> <1 0 0> 0.046 212.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.047 30.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.063 152.1
C (mp-48) <1 0 0> <1 1 0> 0.068 57.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.077 189.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.083 113.4
Ag (mp-124) <1 1 0> <1 1 1> 0.101 48.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.101 86.0
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.109 259.3
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.112 258.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.116 45.4
Si (mp-149) <1 1 1> <1 1 0> 0.117 258.1
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.119 151.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.119 105.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.121 151.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.130 177.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.132 189.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.133 162.2
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.138 249.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.142 162.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.149 126.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.150 37.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.150 215.0
Si (mp-149) <1 1 0> <1 0 1> 0.153 126.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.156 158.8
C (mp-66) <1 1 0> <1 1 1> 0.168 145.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.168 257.1
Si (mp-149) <1 0 0> <0 0 1> 0.169 30.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.173 60.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.181 152.1
AlN (mp-661) <1 1 1> <1 0 1> 0.181 113.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.183 37.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.183 30.2
Te2W (mp-22693) <0 0 1> <1 0 1> 0.184 88.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.190 157.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.190 189.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.206 189.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.215 143.7
GaSe (mp-1943) <1 1 0> <1 0 0> 0.225 233.2
Au (mp-81) <1 1 0> <1 1 1> 0.228 48.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.228 81.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.235 229.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.251 141.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
484 128 207 0 0 0
128 484 207 0 0 0
207 207 417 0 0 0
0 0 0 150 0 0
0 0 0 0 150 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.2 -1.2 0 0 0
-0.2 2.6 -1.2 0 0 0
-1.2 -1.2 3.6 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 14.6
Shear Modulus GV
130 GPa
Bulk Modulus KV
274 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
274 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
274 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: V_pv Ir
Final Energy/Atom
-9.4690 eV
Corrected Energy
-37.8760 eV
-37.8760 eV = -37.8760 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641152
  • 641160
  • 104589
  • 169383

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)