material

TaAs

ID:

mp-1936

DOI:

10.17188/1194366


Tags: Tantalum arsenide (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
-0.546 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
12.03 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
I41md [109]
Hall
I 4bw 2
Point Group
4mm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 156.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.003 212.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.003 108.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.023 96.3
Ag (mp-124) <1 0 0> <0 0 1> 0.026 156.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.027 180.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.033 127.4
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.049 212.3
Si (mp-149) <1 0 0> <0 0 1> 0.050 60.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.057 60.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.065 60.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.071 276.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.076 156.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.079 301.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.087 301.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.096 156.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.101 156.5
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.102 297.3
C (mp-48) <0 0 1> <0 0 1> 0.104 84.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.117 108.4
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.127 212.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.133 72.2
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.134 212.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.144 60.2
GaN (mp-804) <0 0 1> <1 0 1> 0.146 169.9
AlN (mp-661) <1 0 1> <1 1 1> 0.158 176.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.163 156.5
C (mp-48) <1 1 0> <0 0 1> 0.165 301.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.173 108.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.177 264.9
NaCl (mp-22862) <1 1 1> <1 0 1> 0.199 169.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.223 156.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.235 216.7
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.242 169.9
CdS (mp-672) <1 0 0> <0 0 1> 0.252 144.5
CdS (mp-672) <1 0 1> <1 0 1> 0.253 297.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.262 285.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.280 216.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.303 325.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.304 169.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.306 169.9
GaAs (mp-2534) <1 1 1> <1 0 1> 0.310 169.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.315 301.0
Mg (mp-153) <1 0 1> <0 0 1> 0.327 204.7
Ge (mp-32) <1 1 0> <1 0 0> 0.333 285.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.336 313.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.336 60.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.340 108.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.344 212.3
GaN (mp-804) <1 1 0> <0 0 1> 0.353 264.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 148 119 0 0 0
148 295 119 0 0 0
119 119 237 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 175
Compliance Tensor Sij (10-12Pa-1)
5 -1.8 -1.6 0 0 0
-1.8 5 -1.6 0 0 0
-1.6 -1.6 5.8 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 5.7
Shear Modulus GV
102 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: As Ta_pv
Final Energy/Atom
-8.8020 eV
Corrected Energy
-35.2081 eV
-35.2081 eV = -35.2081 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611457
  • 611451
  • 44068

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)