material

VIr
ID:

mp-1281
DOI:

10.17188/1189210

Tags: Iridium vanadium (1/1) Iridium vanadium (1/1) - alpha, hypothetical, unstable Iridium vanadium (1/1) - L10, HT

Material Details

Final Magnetic Moment
0.031 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.507 eV

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

Energy Above Hull / Atom
0.028 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

Electronic Structure

Topological data for ICSD ID 104589 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.0685 0.000 3
TiAgHg2 (mp-30341) 0.0059 0.141 3
MnGaNi2 (mp-1066921) 0.1578 0.305 3
FeNiPt2 (mp-13463) 0.0289 0.227 3
TiCdHg2 (mp-11300) 0.1663 0.085 3
Cr8Ni50Mo15W2 (mp-767372) 0.2157 0.028 4
CrFeCoNi (mp-1012640) 0.2874 0.118 4
CrFeCoNi (mp-1096923) 0.3410 0.193 4
TcGe3 (mp-972077) 0.0175 0.404 2
SnRh3 (mp-978974) 0.0025 0.013 2
SiRh3 (mp-978552) 0.0072 0.190 2
Rh3Pb (mp-974368) 0.0199 0.091 2
MnGa (mp-1001836) 0.0059 0.000 2
K (mp-972981) 0.2159 0.008 1
Ce (mp-567332) 0.2001 0.000 1
Pr (mp-567630) 0.1347 0.008 1
Sc (mp-1055932) 0.1676 0.052 1
Ca (mp-45) 0.0986 0.001 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Ir
Final Energy/Atom
-9.4674 eV
Corrected Energy
-18.9348 eV
-18.9348 eV = -18.9348 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 104589
  • 641152
  • 169383
  • 169387
Submitted by
User remarks:
  • Iridium vanadium (1/1)

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)