material

TaNi3

ID:

mp-891

DOI:

10.17188/1312823


Tags: High pressure experimental phase Nickel tantalum (3/1) - LT Nickel tantalum (3/1)

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
FM
Formation Energy / Atom
-0.355 eV

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

Energy Above Hull / Atom
0.004 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
TaNi3
Band Gap
0.040 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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 1 0> 0.008 108.5
Cu (mp-30) <1 1 0> <1 0 0> 0.027 92.8
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.033 282.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.041 77.2
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.042 43.4
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.046 331.9
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.050 260.3
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.051 216.9
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.057 86.8
C (mp-48) <1 1 1> <0 0 1> 0.063 135.0
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.065 282.0
CdTe (mp-406) <1 1 0> <1 1 1> 0.066 185.8
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.069 145.1
CsI (mp-614603) <1 1 0> <0 0 1> 0.071 173.6
GaSe (mp-1943) <0 0 1> <1 0 1> 0.076 150.9
InSb (mp-20012) <1 1 0> <1 1 1> 0.076 185.8
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.083 95.3
ZnO (mp-2133) <0 0 1> <1 0 1> 0.088 150.9
InAs (mp-20305) <1 0 0> <1 1 0> 0.095 190.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.096 173.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.099 308.6
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.103 190.6
PbS (mp-21276) <1 1 0> <0 0 1> 0.107 154.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.109 331.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.109 317.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.110 301.7
CdS (mp-672) <1 0 0> <0 1 1> 0.113 29.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.115 96.4
WS2 (mp-224) <1 0 0> <0 1 1> 0.115 319.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.119 92.8
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.120 203.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.122 222.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.123 162.4
C (mp-66) <1 1 1> <1 1 0> 0.136 222.4
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.137 319.3
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.148 319.3
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.149 222.4
Cu (mp-30) <1 0 0> <0 1 1> 0.157 145.1
LaF3 (mp-905) <1 0 0> <0 1 1> 0.158 319.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.159 231.5
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.162 260.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.165 308.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.165 173.6
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.168 297.3
Mg (mp-153) <1 1 1> <0 0 1> 0.176 212.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.178 308.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.195 95.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.207 327.9
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.217 319.3
CdS (mp-672) <1 0 1> <0 1 0> 0.222 65.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
348 154 153 0 0 0
154 387 126 0 0 0
153 126 366 0 0 0
0 0 0 54 0 0
0 0 0 0 68 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.2 -1.2 0 0 0
-1.2 3.2 -0.6 0 0 0
-1.2 -0.6 3.5 0 0 0
0 0 0 18.6 0 0
0 0 0 0 14.8 0
0 0 0 0 0 11.9
Shear Modulus GV
86 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg14GaSn (mp-1026613) 0.0808 0.041 3
CaMg6Cd (mp-1023154) 0.0899 0.063 3
Mg14BiSb (mp-1026433) 0.0836 0.062 3
NaLaMg6 (mp-1021209) 0.0793 0.151 3
LaCeMg6 (mp-1017490) 0.0940 0.141 3
Cr8Ni50Mo15W2 (mp-767372) 0.3357 0.030 4
CrFeCoNi (mp-1012640) 0.1812 0.060 4
CrFeCoNi (mp-1096923) 0.3194 0.132 4
Sm5Mg (mp-981747) 0.1119 0.053 2
InAu3 (mp-569683) 0.1083 0.000 2
NbNi3 (mp-1451) 0.0579 0.001 2
Mg2Ti (mp-1094370) 0.1038 0.205 2
LiMg (mp-1094575) 0.1078 0.052 2
K (mp-972981) 0.2410 0.009 1
Y (mp-1059189) 0.2369 0.006 1
Er (mp-99) 0.2593 0.000 1
Ho (mp-144) 0.2593 0.000 1
Pr (mp-1009594) 0.2506 0.036 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: Ni_pv Ta_pv
Final Energy/Atom
-7.6546 eV
Corrected Energy
-61.2366 eV
-61.2366 eV = -61.2366 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646837
  • 646839
  • 105391
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel tantalum (3/1)

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)