material

TaAs2

ID:

mp-12561

DOI:

10.17188/1188980


Tags: High pressure experimental phase Tantalum arsenide (1/2)

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
-0.470 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
9.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.013 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Ni (mp-23) <1 1 1> <1 1 -1> 0.043 213.1
CdWO4 (mp-19387) <0 1 1> <1 1 -1> 0.056 284.2
C (mp-48) <1 1 0> <1 0 0> 0.064 134.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.072 107.5
Cu (mp-30) <1 1 1> <1 0 -1> 0.080 90.4
C (mp-48) <1 0 0> <1 0 0> 0.105 134.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.107 279.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.113 355.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.140 279.0
GaN (mp-804) <0 0 1> <0 0 1> 0.140 161.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.140 355.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.141 188.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.141 188.2
LaAlO3 (mp-2920) <0 0 1> <1 0 -1> 0.142 331.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.146 215.1
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.161 142.1
Cu (mp-30) <1 1 0> <0 1 0> 0.193 128.7
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.194 210.8
AlN (mp-661) <1 0 0> <1 0 0> 0.216 188.2
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.220 256.4
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.221 90.4
TbScO3 (mp-31119) <0 0 1> <1 1 -1> 0.232 284.2
MgO (mp-1265) <1 0 0> <0 1 1> 0.233 72.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.263 188.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.266 188.2
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.281 321.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.299 322.6
Si (mp-149) <1 0 0> <1 0 0> 0.301 242.0
DyScO3 (mp-31120) <0 0 1> <1 1 -1> 0.302 284.2
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.304 258.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.312 242.0
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.322 321.7
Mg (mp-153) <1 0 1> <0 0 1> 0.324 226.4
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.332 291.1
Au (mp-81) <1 1 1> <1 0 0> 0.336 215.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.343 188.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.346 161.3
CdS (mp-672) <1 1 0> <0 0 1> 0.352 355.7
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.353 215.1
SiC (mp-8062) <1 1 1> <1 0 -1> 0.354 301.2
TeO2 (mp-2125) <1 1 1> <1 0 -1> 0.362 210.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.366 153.9
LiAlO2 (mp-3427) <0 0 1> <1 0 -1> 0.366 271.1
SiC (mp-7631) <0 0 1> <1 0 -1> 0.373 150.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.379 268.9
SiC (mp-11714) <0 0 1> <1 0 -1> 0.383 150.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.386 215.1
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.396 256.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.400 129.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.400 161.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 78 82 0 -24 0
78 223 60 0 16 0
82 60 269 0 -4 0
0 0 0 98 0 25
-24 16 -4 0 104 0
0 0 0 25 0 105
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.3 -1 0 1.1 0
-1.3 5.2 -0.8 0 -1.1 0
-1 -0.8 4.2 0 0.1 0
0 0 0 10.9 0 -2.5
1.1 -1.1 0.1 0 10 0
0 0 0 -2.5 0 10.1
Shear Modulus GV
99 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbPSe (mp-7524) 0.5338 0.061 3
Er2Ge5Rh3 (mp-984743) 0.5732 0.000 3
Ho2Ge5Rh3 (mp-17534) 0.5635 0.000 3
YbFeGe (mp-628705) 0.6061 0.145 3
Dy2Ge5Rh3 (mp-866028) 0.5662 0.000 3
NbAs2 (mp-7598) 0.0869 0.000 2
VAs2 (mp-1072660) 0.2408 0.000 2
VP2 (mp-9923) 0.1993 0.000 2
NbP2 (mp-1077116) 0.2868 0.000 2
MoAs2 (mp-1337) 0.2768 0.000 2
Rb (mp-640416) 0.7059 0.032 1
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: As Ta_pv
Final Energy/Atom
-7.5269 eV
Corrected Energy
-45.1613 eV
-45.1613 eV = -45.1613 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107966
  • 44069
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum arsenide (1/2)

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)