material

Ta2Ni

ID:

mp-1867

DOI:

10.17188/1193327


Tags: Nickel tantalum (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
Unknown
Formation Energy / Atom
-0.237 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
14.79 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/mcm [140]
Hall
-I 4 2c
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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 38.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 155.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.012 38.8
Ag (mp-124) <1 0 0> <0 0 1> 0.019 155.2
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.021 173.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.032 38.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.041 116.4
C (mp-66) <1 1 1> <1 1 1> 0.050 289.2
TePb (mp-19717) <1 0 0> <1 1 1> 0.058 173.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.065 289.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.073 310.4
AlN (mp-661) <1 0 1> <1 0 0> 0.078 212.3
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.084 289.2
CsI (mp-614603) <1 0 0> <1 0 1> 0.101 246.2
Au (mp-81) <1 0 0> <0 0 1> 0.104 155.2
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.126 344.7
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.127 344.7
GaN (mp-804) <0 0 1> <1 0 0> 0.135 242.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.141 303.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.157 38.8
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.161 300.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.194 246.2
GaN (mp-804) <1 0 1> <1 1 0> 0.197 171.6
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.213 300.3
BN (mp-984) <1 1 1> <0 0 1> 0.217 271.6
CdTe (mp-406) <1 0 0> <1 1 1> 0.222 173.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.232 194.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.246 38.8
InSb (mp-20012) <1 0 0> <1 1 1> 0.264 173.5
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.280 98.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.285 38.8
Ni (mp-23) <1 0 0> <0 0 1> 0.285 194.0
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.301 98.5
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.303 246.2
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.321 173.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.323 194.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.327 343.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.342 171.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.344 155.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.346 257.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.354 273.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.387 38.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.390 257.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.400 303.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.406 155.2
GaN (mp-804) <1 1 1> <0 0 1> 0.406 155.2
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.415 194.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.419 214.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.428 349.2
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.435 289.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
361 139 139 0 0 0
139 318 192 0 0 0
139 192 318 0 0 0
0 0 0 69 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
3.5 -1 -1 0 0 0
-1 5.2 -2.7 0 0 0
-1 -2.7 5.2 0 0 0
0 0 0 14.5 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
83 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ta_pv
Final Energy/Atom
-10.0649 eV
Corrected Energy
-60.3894 eV
-60.3894 eV = -60.3894 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102816
  • 105387

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)