material

IrC

ID:

mp-1017519

DOI:

10.17188/1349813


Tags: High pressure experimental phase Iridium carbide (1/1)

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
1.675 eV

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

Energy Above Hull / Atom
1.675 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
16.67 g/cm3

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

Decomposes To
C + Ir
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
Pm3m [221]
Hall
-P 4 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <1 0 0> 134.1
C (mp-48) <1 0 0> <1 0 0> 134.1
C (mp-48) <1 0 1> <1 0 0> 156.5
C (mp-48) <1 1 0> <1 1 0> 168.6
C (mp-48) <1 1 1> <1 1 0> 231.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 74.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 210.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 74.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 126.5
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 126.5
AlN (mp-661) <0 0 1> <1 1 0> 42.2
AlN (mp-661) <1 0 0> <1 0 0> 178.8
AlN (mp-661) <1 0 1> <1 0 0> 171.4
AlN (mp-661) <1 1 0> <1 1 0> 84.3
AlN (mp-661) <1 1 1> <1 1 0> 84.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 29.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 42.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 51.6
GaAs (mp-2534) <1 0 0> <1 0 0> 67.1
GaAs (mp-2534) <1 1 0> <1 1 0> 94.8
GaAs (mp-2534) <1 1 1> <1 1 1> 167.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 37.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 111.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 206.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 90.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 84.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 284.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 231.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 305.5
KCl (mp-23193) <1 0 0> <1 0 0> 193.8
KCl (mp-23193) <1 1 0> <1 1 0> 115.9
KCl (mp-23193) <1 1 1> <1 1 1> 206.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 179.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 44.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 163.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 94.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 111.8
DyScO3 (mp-31120) <1 1 0> <1 1 0> 63.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 141.6
InAs (mp-20305) <1 0 0> <1 0 0> 37.3
InAs (mp-20305) <1 1 0> <1 1 0> 168.6
InAs (mp-20305) <1 1 1> <1 1 1> 206.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 67.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 94.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 167.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 67.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 94.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 116.2
InP (mp-20351) <1 0 0> <1 0 0> 37.3
InP (mp-20351) <1 1 0> <1 1 0> 94.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
631 99 99 0 0 0
99 631 99 0 0 0
99 99 631 0 0 0
0 0 0 -44 0 0
0 0 0 0 -44 0
0 0 0 0 0 -44
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.2 -0.2 0 0 0
-0.2 1.7 -0.2 0 0 0
-0.2 -0.2 1.7 0 0 0
0 0 0 -23 0 0
0 0 0 0 -23 0
0 0 0 0 0 -23
Shear Modulus GV
80 GPa
Bulk Modulus KV
276 GPa
Shear Modulus GR
-81 GPa
Bulk Modulus KR
276 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
276 GPa
Elastic Anisotropy
-9.92
Poisson's Ratio
0.50

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2AgRh (mp-972530) 0.0000 0.014 3
Na2TiAu (mp-631554) 0.0000 0.824 3
KFeTc2 (mp-631396) 0.0000 1.492 3
Sc2OsPt (mp-862364) 0.0000 0.000 3
PmSbAu2 (mp-862953) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
K3W (mp-973446) 0.0000 1.498 2
LaHg (mp-734) 0.0000 0.000 2
BaZn (mp-902) 0.0000 0.000 2
InRh (mp-899) 0.0000 0.000 2
BeCo (mp-2773) 0.0000 0.000 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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: Ir C
Final Energy/Atom
-7.3691 eV
Corrected Energy
-14.7383 eV
-14.7383 eV = -14.7383 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 185990
Submitted by
User remarks:
  • High pressure experimental phase
  • Iridium carbide (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)