material

Ti3Tl

ID:

mp-865900

DOI:

10.17188/1311078


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
Non-magnetic
Formation Energy / Atom
0.021 eV

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

Energy Above Hull / Atom
0.021 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
7.84 g/cm3

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

Decomposes To
Ti + Tl
Band Gap
0.041 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.002 268.7
Si (mp-149) <1 0 0> <0 0 1> 0.002 149.8
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.003 153.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.003 153.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.003 16.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 149.8
Ge (mp-32) <1 0 0> <0 0 1> 0.004 33.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.006 66.6
Cu (mp-30) <1 1 1> <1 0 0> 0.008 180.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.011 255.5
Ge (mp-32) <1 1 1> <1 0 0> 0.019 289.1
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.024 266.3
BN (mp-984) <1 1 1> <1 0 1> 0.032 238.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.033 33.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.033 349.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.047 216.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.055 166.4
GaSe (mp-1943) <1 0 0> <1 1 0> 0.062 204.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.062 289.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.063 216.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.065 33.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.074 266.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.074 249.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.083 166.4
Al (mp-134) <1 1 0> <0 0 1> 0.090 116.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.102 332.8
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.102 289.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.104 180.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.111 149.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.115 159.1
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.118 161.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.128 108.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.129 108.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.131 133.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.131 108.4
TiO2 (mp-390) <1 1 0> <1 0 1> 0.135 159.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.143 216.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.152 282.9
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.152 278.5
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.156 159.1
C (mp-66) <1 1 0> <0 0 1> 0.156 249.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.160 116.5
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.167 215.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.169 278.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.169 108.4
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.171 153.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.173 216.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.174 133.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.186 149.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.193 316.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 100 78 0 0 0
100 162 78 0 0 0
78 78 158 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
10.7 -5.2 -2.7 0 0 0
-5.2 10.7 -2.7 0 0 0
-2.7 -2.7 9 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.3 0
0 0 0 0 0 10.4
Shear Modulus GV
62 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Tl_d
Final Energy/Atom
-6.4941 eV
Corrected Energy
-25.9766 eV
-25.9766 eV = -25.9766 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)