material

TiTeAs

ID:

mp-11113

DOI:

10.17188/1187575


Tags: Titanium arsenide telluride (1/1/1)

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
Unknown
Formation Energy / Atom
-0.687 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
6.77 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.007 165.0
GaAs (mp-2534) <1 0 0> <1 1 0> 0.010 165.0
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.010 250.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.019 229.0
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.028 136.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.029 247.5
Ge (mp-32) <1 0 0> <1 1 0> 0.035 165.0
KCl (mp-23193) <1 1 0> <0 1 0> 0.041 231.6
Cu (mp-30) <1 1 0> <0 1 0> 0.043 92.6
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.047 114.5
KCl (mp-23193) <1 0 0> <1 1 0> 0.053 82.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.064 57.3
GaN (mp-804) <1 0 1> <0 1 1> 0.076 250.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.097 165.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.102 190.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.104 190.8
BN (mp-984) <1 1 0> <0 0 1> 0.106 305.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.107 152.7
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.128 200.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.133 165.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.140 171.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.143 305.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.144 76.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.144 324.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.149 133.6
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.157 231.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.165 114.5
Al (mp-134) <1 0 0> <0 1 0> 0.168 324.3
CdS (mp-672) <1 1 0> <0 0 1> 0.179 343.5
PbS (mp-21276) <1 0 0> <1 1 1> 0.184 254.0
C (mp-66) <1 0 0> <0 0 1> 0.184 38.2
GaN (mp-804) <1 0 0> <1 0 0> 0.188 68.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.195 229.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.198 190.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.200 229.0
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.202 250.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.204 139.0
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.205 136.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.207 324.4
CdS (mp-672) <0 0 1> <0 0 1> 0.216 76.3
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.220 277.9
NaCl (mp-22862) <1 0 0> <1 1 0> 0.226 165.0
InP (mp-20351) <1 1 1> <0 0 1> 0.226 305.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.235 76.3
GaN (mp-804) <1 1 0> <1 0 0> 0.236 204.8
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.242 324.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.256 171.8
CdSe (mp-2691) <1 1 0> <0 1 0> 0.269 277.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.270 229.0
GaN (mp-804) <1 1 1> <0 0 1> 0.278 362.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
205 32 21 0 0 0
32 159 63 0 0 0
21 63 153 0 0 0
0 0 0 90 0 0
0 0 0 0 57 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.9 -0.3 0 0 0
-0.9 7.7 -3.1 0 0 0
-0.3 -3.1 7.8 0 0 0
0 0 0 11.2 0 0
0 0 0 0 17.5 0
0 0 0 0 0 15
Shear Modulus GV
69 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Ti_pv As Te
Final Energy/Atom
-5.9200 eV
Corrected Energy
-35.5201 eV
-35.5201 eV = -35.5201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 281420

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)