material

Zr2SnC

ID:

mp-4613

DOI:

10.17188/1208291


Tags: Zirconium tin carbide (2/1/1) High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.785 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
7.12 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 ↑ ↓

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 157.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 187.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.004 157.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.011 305.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 305.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.043 69.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.044 69.1
C (mp-48) <0 0 1> <0 0 1> 0.051 69.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.085 69.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.120 276.3
Cu (mp-30) <1 0 0> <0 0 1> 0.127 207.3
Ag (mp-124) <1 1 1> <0 0 1> 0.129 29.6
Au (mp-81) <1 0 0> <1 1 1> 0.136 87.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.158 266.5
Ag (mp-124) <1 0 0> <1 1 1> 0.165 87.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.178 345.4
C (mp-66) <1 0 0> <0 0 1> 0.196 207.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.202 177.6
Cu (mp-30) <1 1 0> <0 0 1> 0.202 148.0
Si (mp-149) <1 1 1> <0 0 1> 0.203 157.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.206 345.4
Cu (mp-30) <1 1 1> <0 0 1> 0.214 69.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.215 118.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.215 157.9
GaN (mp-804) <0 0 1> <0 0 1> 0.222 118.4
InP (mp-20351) <1 1 1> <0 0 1> 0.226 187.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.227 246.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.231 128.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.233 345.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.238 254.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.240 246.7
PbSe (mp-2201) <1 1 0> <0 0 1> 0.245 276.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.247 246.7
Ge (mp-32) <1 1 0> <0 0 1> 0.255 236.9
Au (mp-81) <1 1 1> <0 0 1> 0.257 29.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.269 276.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.275 118.4
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.279 254.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.280 276.3
BN (mp-984) <1 0 1> <0 0 1> 0.286 286.2
C (mp-48) <1 1 0> <0 0 1> 0.287 236.9
AlN (mp-661) <1 1 1> <0 0 1> 0.289 167.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.291 276.3
CdS (mp-672) <0 0 1> <0 0 1> 0.301 187.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.312 305.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.314 276.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.326 69.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.327 236.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.330 266.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.335 187.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 58 89 0 0 0
58 225 89 0 0 0
89 89 229 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
5.3 -0.6 -1.8 0 0 0
-0.6 5.3 -1.8 0 0 0
-1.8 -1.8 5.8 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 12
Shear Modulus GV
80 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2GaC (mp-20197) 0.0257 0.000 3
Ti2GaC (mp-12537) 0.0159 0.000 3
Hf2SnC (mp-4893) 0.0230 0.000 3
Ti2GaN (mp-1025550) 0.0453 0.000 3
V2GaC (mp-1080835) 0.0076 0.000 3
Co3H (mp-1025425) 0.3992 0.000 2
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 Zr_sv Sn_d
Final Energy/Atom
-8.3673 eV
Corrected Energy
-66.9386 eV
-66.9386 eV = -66.9386 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161066
  • 161067
  • 57055
  • 161068
Submitted by
User remarks:
  • Zirconium tin carbide (2/1/1)
  • High pressure experimental phase

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)