material

Y3TlC

ID:

mp-9960

DOI:

10.17188/1272946


Tags: Yttrium 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
-0.496 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
6.69 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

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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 218.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 121.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 194.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.001 168.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.001 137.6
Cu (mp-30) <1 1 1> <1 1 1> 0.001 294.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 68.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.003 126.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 103.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 121.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.010 194.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.010 218.9
AlN (mp-661) <1 0 1> <1 0 0> 0.017 267.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.018 218.9
BN (mp-984) <0 0 1> <1 1 1> 0.023 168.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.025 168.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.025 168.5
Al (mp-134) <1 1 0> <1 1 0> 0.026 68.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.028 194.6
Mg (mp-153) <1 1 1> <1 0 0> 0.032 121.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.033 126.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.033 103.2
C (mp-48) <1 0 1> <1 1 0> 0.038 240.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.038 121.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.042 294.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.049 194.6
Ni (mp-23) <1 1 1> <1 0 0> 0.057 170.3
C (mp-48) <1 0 0> <1 0 0> 0.061 267.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.064 218.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.065 309.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.070 218.9
Mg (mp-153) <0 0 1> <1 1 1> 0.075 168.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.079 126.4
Ni (mp-23) <1 1 0> <1 1 0> 0.102 34.4
Ni (mp-23) <1 0 0> <1 0 0> 0.104 24.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.107 103.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.110 218.9
C (mp-48) <0 0 1> <1 0 0> 0.115 170.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.119 337.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.119 294.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.128 294.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.137 275.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.139 126.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.140 126.4
GaN (mp-804) <1 1 1> <1 0 0> 0.140 121.6
Cu (mp-30) <1 1 0> <1 1 0> 0.145 206.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.150 97.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.152 194.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.155 275.2
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.157 275.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
167 29 29 0 0 0
29 167 29 0 0 0
29 29 167 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
6.3 -0.9 -0.9 0 0 0
-0.9 6.3 -0.9 0 0 0
-0.9 -0.9 6.3 0 0 0
0 0 0 16.6 0 0
0 0 0 0 16.6 0
0 0 0 0 0 16.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnPbO3 (mp-37214) 0.0000 0.125 3
Y3SnC (mp-10608) 0.0000 0.000 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 Tl_d
Final Energy/Atom
-6.6909 eV
Corrected Energy
-33.4546 eV
-33.4546 eV = -33.4546 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42923
Submitted by
User remarks:
  • Yttrium 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)