material

Ti3TlN

ID:

mp-9964

DOI:

10.17188/1317062


Tags: High pressure experimental phase Titanium thallium nitride (3/1/1)

Material Details

Final Magnetic Moment
0.003 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
-0.829 eV

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

Energy Above Hull / Atom
0.038 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
8.03 g/cm3

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

Decomposes To
Ti2N + Tl + 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

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]
InP (mp-20351) <1 0 0> <1 0 0> 0.001 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.001 50.2
Ni (mp-23) <1 0 0> <1 0 0> 0.001 159.8
CdS (mp-672) <1 0 1> <1 0 0> 0.006 195.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.014 319.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.017 150.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.019 276.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.032 226.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.039 266.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.041 88.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.052 71.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.058 50.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.060 88.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.066 92.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.068 230.9
BN (mp-984) <0 0 1> <1 1 1> 0.076 215.3
Mg (mp-153) <0 0 1> <1 1 0> 0.078 175.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.078 88.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.080 123.0
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.088 100.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.089 125.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.091 175.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.091 175.8
AlN (mp-661) <1 1 1> <1 1 0> 0.093 200.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.097 213.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.105 200.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.106 284.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.108 159.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.109 175.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.110 226.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.112 319.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.113 226.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.126 284.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.127 159.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.129 226.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.129 276.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.130 124.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.131 123.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.133 123.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.133 215.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.137 301.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.137 159.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.146 337.4
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.149 215.3
CdS (mp-672) <0 0 1> <1 0 0> 0.159 124.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.162 142.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.163 35.5
BN (mp-984) <1 0 0> <1 0 0> 0.165 230.9
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.166 159.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.168 200.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 128 128 0 0 0
128 196 128 0 0 0
128 128 196 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
10.6 -4.2 -4.2 0 0 0
-4.2 10.6 -4.2 0 0 0
-4.2 -4.2 10.6 0 0 0
0 0 0 16.9 0 0
0 0 0 0 16.9 0
0 0 0 0 0 16.9
Shear Modulus GV
49 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Sr3As2 (mp-1013559) 0.0000 0.370 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3BiN (mvc-16073) 0.0000 0.000 3
SmBPd3 (mp-3428) 0.0000 0.106 3
Sr3SbAs (mp-1013541) 0.0000 0.618 3
Ba3AsN (mp-1013734) 0.0000 0.079 3
BaNbO3 (mp-3020) 0.0000 0.000 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 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: N Ti_pv Tl_d
Final Energy/Atom
-7.6308 eV
Corrected Energy
-38.1538 eV
-38.1538 eV = -38.1538 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42931
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium thallium nitride (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)