material

TaNi2
ID:

mp-1157
DOI:

10.17188/1188075

Tags: Nickel tantalum (2/1)

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.333 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 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
Ta2Ni + TaNi3
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

Electronic Structure

Topological data for ICSD ID 105388 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSb2Au (mp-675224) 0.2493 0.286 3
RbBi (mp-1066029) 0.0595 0.286 2
CeBi (mp-635471) 0.0387 0.161 2
SmAs (mp-1009814) 0.0449 0.448 2
SmBi (mp-1059552) 0.0651 0.197 2
CeSb (mp-21140) 0.0199 0.196 2
Si (mp-1056579) 0.3229 0.484 1
Sc (mp-601273) 0.2624 0.128 1
Pa (mp-62) 0.1787 0.027 1
Pr (mp-1056311) 0.2450 0.096 1
Sn (mp-55) 0.1316 0.047 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: Ta_pv Ni_pv
Final Energy/Atom
-8.1392 eV
Corrected Energy
-24.4175 eV
-24.4175 eV = -24.4175 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105389
  • 105388
  • 646831
Submitted by
User remarks:
  • Nickel tantalum (2/1)

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)