material

Y3InC
ID:

mp-19817
DOI:

10.17188/1195014

Tags: Yttrium indium carbide (3/1/1)

Material Details

Final Magnetic Moment
0.002 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
-0.532 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
5.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.104 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

Electronic Structure

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]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 168.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 137.4
Cu (mp-30) <1 1 1> <1 1 1> 0.000 294.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 218.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.001 126.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 103.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 121.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.002 121.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 194.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 194.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.007 68.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.017 218.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.017 168.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.018 168.3
AlN (mp-661) <1 0 1> <1 0 0> 0.018 267.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.020 194.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.024 126.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.024 103.1
Mg (mp-153) <1 1 1> <1 0 0> 0.025 121.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.027 218.7
C (mp-48) <1 0 1> <1 1 0> 0.031 240.5
BN (mp-984) <0 0 1> <1 1 1> 0.032 168.3
Al (mp-134) <1 1 0> <1 1 0> 0.036 68.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.038 194.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.048 121.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.055 294.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.057 218.7
Ni (mp-23) <1 1 1> <1 0 0> 0.058 170.1
Mg (mp-153) <0 0 1> <1 1 1> 0.061 168.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.065 126.3
C (mp-48) <1 0 0> <1 0 0> 0.073 267.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.076 309.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.077 218.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.091 103.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.095 218.7
C (mp-48) <0 0 1> <1 0 0> 0.101 170.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.113 315.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.117 336.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.121 126.3
Ni (mp-23) <1 1 0> <1 1 0> 0.122 34.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.122 126.3
Ni (mp-23) <1 0 0> <1 0 0> 0.124 24.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.126 274.9
Cu (mp-30) <1 1 0> <1 1 0> 0.127 206.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.130 97.2
ZnO (mp-2133) <1 0 1> <1 1 1> 0.141 294.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.141 274.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.142 294.6
GaN (mp-804) <1 1 1> <1 0 0> 0.148 121.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.149 218.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
166 32 32 0 0 0
32 166 32 0 0 0
32 32 166 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
6.4 -1 -1 0 0 0
-1 6.4 -1 0 0 0
-1 -1 6.4 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 16.4
Shear Modulus GV
63 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoBPd3 (mp-3693) 0.0000 0.110 3
Sc3InC (mp-8578) 0.0000 0.000 3
TmBRh3 (mp-5438) 0.0000 0.000 3
Mn3ZnN (mp-15805) 0.0000 0.000 3
YbBPd3 (mp-10135) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Fe4N (mp-535) 0.0000 0.070 2
Sr3Sb2 (mp-1013583) 0.0000 0.378 2
Ni4N (mp-20839) 0.0000 2.019 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.146 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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: Y_sv In_d C
Final Energy/Atom
-6.8080 eV
Corrected Energy
-34.0400 eV
-34.0400 eV = -34.0400 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 80955
Submitted by
User remarks:
  • Yttrium indium carbide (3/1/1)

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)