material

TiAs

ID:

mp-1822

DOI:

10.17188/1192993


Tags: Titanium(III) arsenide

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
-0.920 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
5.84 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.5
BN (mp-984) <0 0 1> <0 0 1> 0.000 103.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 219.1
CdS (mp-672) <0 0 1> <0 0 1> 0.008 46.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.014 184.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.033 276.8
Mg (mp-153) <1 0 0> <1 0 0> 0.059 132.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.059 80.7
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.059 322.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.075 149.9
BN (mp-984) <1 0 1> <0 0 1> 0.077 219.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.077 46.1
WS2 (mp-224) <1 1 0> <0 0 1> 0.086 311.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.088 46.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.089 153.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.092 311.3
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.092 319.9
AlN (mp-661) <1 0 0> <0 0 1> 0.100 126.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.105 309.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.105 173.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.112 229.8
Ni (mp-23) <1 1 0> <1 0 0> 0.119 309.5
Cu (mp-30) <1 0 0> <1 0 1> 0.121 91.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.121 228.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.122 230.6
Te2W (mp-22693) <1 1 1> <0 0 1> 0.126 115.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.127 309.5
Si (mp-149) <1 0 0> <0 0 1> 0.130 242.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.131 353.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.137 173.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.138 242.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.138 92.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.139 46.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.143 228.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.144 161.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.153 153.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.158 184.5
Mg (mp-153) <0 0 1> <0 0 1> 0.159 34.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.159 173.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.160 311.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.160 173.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.169 173.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.171 345.9
CdS (mp-672) <1 1 0> <1 0 0> 0.173 353.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.175 311.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.179 253.7
BN (mp-984) <1 1 0> <0 0 1> 0.182 299.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.183 265.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.185 276.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.192 103.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 75 90 0 0 0
75 183 90 0 0 0
90 90 200 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
7.5 -1.8 -2.5 0 0 0
-1.8 7.5 -2.5 0 0 0
-2.5 -2.5 7.3 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 18.6
Shear Modulus GV
77 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ti_pv As
Final Energy/Atom
-7.1984 eV
Corrected Energy
-57.5873 eV
-57.5873 eV = -57.5873 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16773
  • 44981

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)