material

Sc3TlC
ID:

mp-4230
DOI:

10.17188/1207985

Tags: Thallium scandium carbide (1/3/1) Scandium thallium 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
-0.621 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
6.16 g/cm3

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

Decomposes To
Stable
Band Gap
0.119 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

Topological data for ICSD ID 50164 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
Ge (mp-32) <1 0 0> <1 0 0> 0.001 166.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 108.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.002 108.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.004 176.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.005 270.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.008 323.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 83.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.008 108.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 88.1
GaN (mp-804) <0 0 1> <1 1 1> 0.013 36.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.014 323.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.021 166.2
GaN (mp-804) <1 0 1> <1 0 0> 0.023 228.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.025 143.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.027 103.9
CdS (mp-672) <0 0 1> <1 1 1> 0.029 108.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 187.0
Cu (mp-30) <1 0 0> <1 0 0> 0.039 103.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.047 166.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.055 117.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.056 251.9
CsI (mp-614603) <1 1 1> <1 1 1> 0.059 108.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.059 88.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.065 143.9
BN (mp-984) <1 1 1> <1 0 0> 0.079 270.1
C (mp-48) <0 0 1> <1 1 1> 0.089 143.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.094 270.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.096 353.2
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.096 235.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.132 323.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.132 108.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.140 187.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.169 166.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.171 88.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.172 323.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.175 323.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.180 58.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.182 41.6
C (mp-66) <1 0 0> <1 0 0> 0.188 103.9
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.207 117.5
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.209 264.4
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.222 251.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.228 117.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.238 323.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.244 311.6
Ag (mp-124) <1 1 0> <1 1 0> 0.247 264.4
Al (mp-134) <1 0 0> <1 0 0> 0.254 83.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.255 323.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.262 235.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.265 264.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
211 40 40 0 0 0
40 211 40 0 0 0
40 40 211 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
5 -0.8 -0.8 0 0 0
-0.8 5 -0.8 0 0 0
-0.8 -0.8 5 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
82 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ni3GeC (mp-8370) 0.0000 0.340 3
Sc3InN (mp-31055) 0.0000 0.000 3
Co3SnC (mp-20679) 0.0000 0.058 3
Sc3BPb (mp-10133) 0.0000 0.000 3
Fe3PdN (mp-16334) 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 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Ca3Sb2 (mp-1013546) 0.0000 0.421 2
Ba3Sb2 (mp-1013582) 0.0000 0.409 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ca3N2 (mp-1013524) 0.0000 0.512 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 0.247 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: Sc_sv Tl_d C
Final Energy/Atom
-6.7381 eV
Corrected Energy
-33.6907 eV
-33.6907 eV = -33.6907 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 50164
  • 77398
Submitted by
User remarks:
  • Scandium thallium 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)