material

Ti3TlC
ID:

mp-4563
DOI:

10.17188/1208255

Tags: High pressure experimental phase Titanium thallium carbide (3/1/1) Thallium titanium carbide (1/3/1)

Material Details

Final Magnetic Moment
0.118 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
-0.441 eV

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

Energy Above Hull / Atom
0.018 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
7.73 g/cm3

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

Decomposes To
Ti2TlC + Ti
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

Electronic Structure

Topological data for ICSD ID 42930 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]
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 231.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.002 163.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.003 94.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.003 272.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.003 31.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 25.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 18.2
Ge (mp-32) <1 1 0> <1 1 0> 0.004 282.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 72.6
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.007 125.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.007 102.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.007 72.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.008 282.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.012 94.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.035 282.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.035 154.0
Mg (mp-153) <1 1 0> <1 1 0> 0.039 231.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.040 205.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.042 145.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.045 51.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.047 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.047 145.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.063 163.4
C (mp-48) <0 0 1> <1 0 0> 0.067 127.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.067 125.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.068 125.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.070 282.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.073 163.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.084 345.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.090 345.8
GaN (mp-804) <1 1 0> <1 1 0> 0.098 231.0
Al (mp-134) <1 1 0> <1 1 0> 0.101 205.4
Al (mp-134) <1 0 0> <1 0 0> 0.105 145.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.106 217.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.115 179.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.124 163.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.124 272.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.136 77.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.161 231.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.181 344.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.196 51.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.198 72.6
GaN (mp-804) <0 0 1> <1 1 0> 0.199 179.7
CdS (mp-672) <1 0 0> <1 0 0> 0.199 145.2
C (mp-48) <1 1 1> <1 0 0> 0.217 199.7
Ge (mp-32) <1 0 0> <1 0 0> 0.234 163.4
Ni (mp-23) <1 1 0> <1 1 0> 0.238 51.3
C (mp-66) <1 0 0> <1 0 0> 0.244 163.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.264 220.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.266 308.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
281 78 78 0 0 0
78 281 78 0 0 0
78 78 281 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
4 -0.9 -0.9 0 0 0
-0.9 4 -0.9 0 0 0
-0.9 -0.9 4 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
84 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3GeC (mp-20180) 0.0000 0.062 3
DyBRh3 (mp-3183) 0.0000 0.000 3
TmBPd3 (mp-10134) 0.0000 0.111 3
Sc3SnB (mp-10139) 0.0000 0.008 3
GdBPd3 (mp-20967) 0.0000 0.109 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: Ti_pv Tl_d C
Final Energy/Atom
-7.4958 eV
Corrected Energy
-37.4788 eV
Uncorrected energy = -37.4788 eV Corrected energy = -37.4788 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 42930
  • 163845
  • 163848
Submitted by
User remarks:
  • Titanium 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)