material

IrC

ID:

mp-1001824

DOI:

10.17188/1273043


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

Material Details

Final Magnetic Moment
-0.102 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
1.438 eV

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

Energy Above Hull / Atom
1.438 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
15.82 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 101.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 291.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 235.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 247.5
AlN (mp-661) <0 0 1> <1 1 1> 33.7
AlN (mp-661) <1 0 0> <1 1 0> 192.5
AlN (mp-661) <1 0 1> <1 0 0> 213.9
AlN (mp-661) <1 1 0> <1 0 0> 291.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 155.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 82.5
GaAs (mp-2534) <1 0 0> <1 0 0> 175.0
GaAs (mp-2534) <1 1 1> <1 1 1> 235.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 38.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 55.0
GaN (mp-804) <0 0 1> <1 0 0> 291.6
GaN (mp-804) <1 0 0> <1 1 0> 192.5
GaN (mp-804) <1 0 1> <1 1 1> 134.7
GaN (mp-804) <1 1 0> <1 1 1> 235.7
GaN (mp-804) <1 1 1> <1 0 0> 155.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 110.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 330.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 110.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 350.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 155.5
KCl (mp-23193) <1 0 0> <1 0 0> 38.9
KCl (mp-23193) <1 1 0> <1 1 0> 55.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 235.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 213.9
Ga2O3 (mp-886) <1 0 1> <1 1 0> 192.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 220.0
Si (mp-149) <1 0 0> <1 0 0> 155.5
Si (mp-149) <1 1 0> <1 1 0> 82.5
Au (mp-81) <1 0 0> <1 0 0> 155.5
Au (mp-81) <1 1 0> <1 1 0> 220.0
CdSe (mp-2691) <1 0 0> <1 0 0> 38.9
CdSe (mp-2691) <1 1 0> <1 1 0> 55.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 247.5
DyScO3 (mp-31120) <0 1 0> <1 1 1> 168.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 252.8
InAs (mp-20305) <1 0 0> <1 0 0> 38.9
InAs (mp-20305) <1 1 0> <1 1 0> 55.0
InAs (mp-20305) <1 1 1> <1 0 0> 194.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 155.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 235.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 77.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 247.5
WS2 (mp-224) <0 0 1> <1 0 0> 136.1
WS2 (mp-224) <1 0 0> <1 0 0> 175.0
WS2 (mp-224) <1 1 0> <1 1 1> 303.1
WS2 (mp-224) <1 1 1> <1 1 1> 235.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
345 168 168 0 0 0
168 345 168 0 0 0
168 168 345 0 0 0
0 0 0 -114 0 0
0 0 0 0 -114 0
0 0 0 0 0 -114
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.4 -1.4 0 0 0
-1.4 4.2 -1.4 0 0 0
-1.4 -1.4 4.2 0 0 0
0 0 0 -8.7 0 0
0 0 0 0 -8.7 0
0 0 0 0 0 -8.7
Shear Modulus GV
-33 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
-1348 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
-691 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
-4.88
Poisson's Ratio
-102.89

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
TiH (mp-1060435) 0.0000 0.046 2
USe (mp-911057) 0.0000 0.001 2
TcC (mp-1009876) 0.0000 0.649 2
TcC (mp-1009837) 0.0000 0.648 2
MgCd (mp-1039157) 0.0000 0.267 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 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
-7.6032 eV
Corrected Energy
-15.2063 eV
-15.2063 eV = -15.2063 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 185983
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)