material

Y3SnC

ID:

mp-10608

DOI:

10.17188/1187223


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

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
NM
Formation Energy / Atom
-0.661 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
5.61 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
PbS (mp-21276) <1 1 0> <1 1 0> 0.001 101.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 124.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 124.7
Cu (mp-30) <1 1 0> <1 1 0> 0.001 203.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 96.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.004 216.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.005 124.7
Mg (mp-153) <0 0 1> <1 1 1> 0.006 166.3
Si (mp-149) <1 0 0> <1 0 0> 0.009 120.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.009 216.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.011 120.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.013 192.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.019 192.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.021 192.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.024 166.3
CdS (mp-672) <1 0 1> <1 0 0> 0.024 360.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.030 124.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.030 101.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.038 192.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.039 166.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.039 166.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.044 192.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.056 216.0
BN (mp-984) <0 0 1> <1 0 0> 0.059 192.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.064 271.6
Mg (mp-153) <1 1 1> <1 0 0> 0.065 120.0
C (mp-48) <0 0 1> <1 0 0> 0.070 168.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.071 192.0
C (mp-48) <1 0 1> <1 1 0> 0.072 237.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.085 120.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.093 124.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.094 166.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.094 101.8
C (mp-66) <1 1 1> <1 1 1> 0.097 291.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.110 166.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.111 135.8
PbS (mp-21276) <1 0 0> <1 1 1> 0.112 291.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.117 291.0
GaN (mp-804) <1 0 0> <1 0 0> 0.118 288.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.127 271.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.131 216.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.134 166.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.139 305.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.154 120.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.156 192.0
AlN (mp-661) <1 0 1> <1 0 0> 0.158 264.1
InP (mp-20351) <1 1 0> <1 1 0> 0.160 101.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.176 67.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.200 271.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.217 332.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 34 34 0 0 0
34 179 34 0 0 0
34 34 179 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
5.9 -0.9 -0.9 0 0 0
-0.9 5.9 -0.9 0 0 0
-0.9 -0.9 5.9 0 0 0
0 0 0 17.6 0 0
0 0 0 0 17.6 0
0 0 0 0 0 17.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Y3TlC (mp-9960) 0.0000 0.000 3
MnPbO3 (mp-37214) 0.0000 0.125 3
LuRh3C (mp-10699) 0.0000 0.000 3
Sc3TlB (mp-10140) 0.0000 0.000 3
Rb3AuO (mp-4405) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.193 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Fe4N (mp-535) 0.0000 0.288 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ni4N (mp-20839) 0.0000 2.017 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 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: C Y_sv Sn_d
Final Energy/Atom
-7.1852 eV
Corrected Energy
-35.9258 eV
-35.9258 eV = -35.9258 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 56405
Submitted by
User remarks:
  • Yttrium tin 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)