material

Zr2InC

ID:

mp-20004

DOI:

10.17188/1195181


Tags: Zirconium indium carbide (2/1/1) Indium zirconium carbide (2/1/1)

Material Details

Final Magnetic Moment
0.004 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
-0.699 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
6.89 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 187.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 157.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 305.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.007 157.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.010 305.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.030 69.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.032 69.0
C (mp-48) <0 0 1> <0 0 1> 0.038 69.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.070 69.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.128 259.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.157 266.1
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.166 259.8
Cu (mp-30) <1 0 0> <0 0 1> 0.174 206.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.181 255.0
Ag (mp-124) <1 1 1> <0 0 1> 0.182 29.6
C (mp-66) <1 0 0> <0 0 1> 0.188 206.9
Si (mp-149) <1 1 1> <0 0 1> 0.188 157.7
Cu (mp-30) <1 1 1> <0 0 1> 0.200 69.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.200 157.7
GaN (mp-804) <0 0 1> <0 0 1> 0.208 118.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.211 177.4
InP (mp-20351) <1 1 1> <0 0 1> 0.212 187.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.217 128.1
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.227 259.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.231 344.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.231 246.4
Cu (mp-30) <1 1 0> <0 0 1> 0.234 147.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.238 118.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.243 344.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.255 246.4
PbSe (mp-2201) <1 1 0> <0 0 1> 0.263 275.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.265 118.3
Ge (mp-32) <1 1 0> <0 0 1> 0.272 236.5
GaN (mp-804) <1 1 1> <1 0 0> 0.273 153.0
BN (mp-984) <1 0 1> <0 0 1> 0.285 285.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.286 88.7
CdS (mp-672) <0 0 1> <0 0 1> 0.289 187.2
C (mp-48) <1 1 0> <0 0 1> 0.290 236.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.295 275.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.309 246.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.316 275.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.316 51.0
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.319 88.4
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.322 52.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.325 187.2
AlN (mp-661) <1 0 0> <1 0 1> 0.326 155.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.329 275.9
Au (mp-81) <1 1 1> <0 0 1> 0.342 29.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.342 236.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.347 255.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 62 57 0 0 0
62 250 57 0 0 0
57 57 216 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.9 -0.9 0 0 0
-0.9 4.4 -0.9 0 0 0
-0.9 -0.9 5.1 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 10.6
Shear Modulus GV
83 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Zr_sv In_d
Final Energy/Atom
-7.9605 eV
Corrected Energy
-63.6844 eV
-63.6844 eV = -63.6844 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161966
  • 161967
  • 161968
  • 618129
  • 163506
  • 163516
  • 163517

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)