material

Sc2TlC
ID:

mp-13071
DOI:

10.17188/1189367

Tags: Scandium thallium carbide (2/1/1)

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
-0.507 eV

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

Energy Above Hull / Atom
0.012 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
6.71 g/cm3

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

Decomposes To
Sc3TlC + C + Tl
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

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.004 187.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.008 158.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.015 306.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.020 259.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.024 306.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.034 269.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.043 89.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.048 69.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.049 69.2
C (mp-48) <1 0 1> <1 0 1> 0.049 158.3
C (mp-48) <0 0 1> <0 0 1> 0.056 69.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.056 155.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.060 207.4
BN (mp-984) <1 0 0> <1 0 0> 0.076 155.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.088 69.2
Cu (mp-30) <1 0 0> <0 0 1> 0.090 207.5
Ag (mp-124) <1 1 1> <0 0 1> 0.092 29.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.099 259.3
Mg (mp-153) <1 0 0> <1 0 1> 0.116 263.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.142 266.8
Ag (mp-124) <1 0 0> <0 0 1> 0.145 187.7
GaSe (mp-1943) <1 0 0> <1 1 0> 0.147 269.4
Cu (mp-30) <1 1 0> <0 0 1> 0.155 148.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.171 177.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.172 118.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.180 247.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.182 247.0
C (mp-66) <1 0 0> <0 0 1> 0.182 207.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.190 155.6
Au (mp-81) <1 1 1> <0 0 1> 0.194 29.6
Si (mp-149) <1 1 1> <0 0 1> 0.196 158.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.202 276.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.204 276.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.204 269.4
Cu (mp-30) <1 1 1> <0 0 1> 0.207 69.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.207 158.1
Ge (mp-32) <1 1 0> <0 0 1> 0.212 237.1
GaN (mp-804) <0 0 1> <0 0 1> 0.214 118.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.216 276.6
InP (mp-20351) <1 1 1> <0 0 1> 0.217 187.7
AlN (mp-661) <1 1 1> <0 0 1> 0.218 168.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.222 128.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.224 247.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.235 276.6
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.236 52.8
GaN (mp-804) <1 1 1> <1 0 0> 0.237 155.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.243 306.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.244 51.9
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.246 89.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
177 55 24 0 0 0
55 177 24 0 0 0
24 24 160 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.8 -0.7 0 0 0
-1.8 6.3 -0.7 0 0 0
-0.7 -0.7 6.5 0 0 0
0 0 0 28.2 0 0
0 0 0 0 28.2 0
0 0 0 0 0 16.3
Shear Modulus GV
54 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti2InC (mp-20315) 0.0540 0.000 3
V2InC (mp-20983) 0.0876 0.011 3
Nb2InC (mp-19835) 0.1007 0.000 3
Sc2InC (mp-20175) 0.0459 0.014 3
Ti2InN (mp-1025517) 0.0227 0.000 3
Co3H (mp-1025425) 0.2820 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: Sc_sv Tl_d C
Final Energy/Atom
-6.5704 eV
Corrected Energy
-52.5632 eV
-52.5632 eV = -52.5632 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 160381
Submitted by
User remarks:
  • Scandium thallium carbide (2/1/1)

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)