material

TaNi2

ID:

mp-1157

DOI:

10.17188/1188075


Tags: Nickel tantalum (2/1)

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
-0.339 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
12.49 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.003 90.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.003 130.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.004 140.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.009 100.1
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.012 269.6
Mg (mp-153) <0 0 1> <0 0 1> 0.013 70.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.014 80.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.017 90.4
Mg (mp-153) <1 0 0> <1 0 0> 0.018 50.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.019 70.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.019 70.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.020 125.1
CsI (mp-614603) <1 1 0> <1 0 0> 0.022 175.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.029 175.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.033 150.7
Mg (mp-153) <1 0 1> <1 0 0> 0.035 75.1
AlN (mp-661) <1 1 0> <0 0 1> 0.040 190.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.068 211.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.071 125.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.071 211.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.074 100.1
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.080 134.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.109 321.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.115 80.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.116 134.8
AlN (mp-661) <1 1 1> <1 1 1> 0.116 257.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.118 281.3
LaF3 (mp-905) <1 1 0> <0 0 1> 0.126 281.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.133 120.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.134 125.1
KCl (mp-23193) <1 1 1> <1 1 0> 0.135 70.8
MgO (mp-1265) <1 1 1> <1 1 0> 0.136 283.0
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.137 70.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.143 125.1
PbS (mp-21276) <1 1 0> <1 1 1> 0.144 257.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.147 70.8
C (mp-48) <1 1 1> <1 0 0> 0.154 100.1
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.159 215.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.159 130.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.166 247.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.173 271.3
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.173 296.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.180 106.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.182 147.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.185 311.5
C (mp-48) <1 1 0> <1 0 0> 0.191 100.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.193 325.2
GaN (mp-804) <1 0 0> <1 0 0> 0.199 50.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.207 150.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.211 130.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
270 221 141 0 0 0
221 270 141 0 0 0
141 141 381 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
11.5 -8.9 -1 0 0 0
-8.9 11.5 -1 0 0 0
-1 -1 3.3 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 7.2
Shear Modulus GV
90 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
2.20
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ta_pv
Final Energy/Atom
-8.1420 eV
Corrected Energy
-24.4261 eV
-24.4261 eV = -24.4261 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105388
  • 105389
  • 646831

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)