material

TaNi2Te3

ID:

mp-9391

DOI:

10.17188/1313184


Tags: High pressure experimental phase

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
-0.360 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
7.84 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
P21/m [11]
Hall
-P 2yb
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%)

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 0> <1 0 0> 0.001 156.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.003 87.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.003 116.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.004 233.7
CsI (mp-614603) <1 1 0> <0 0 1> 0.004 87.6
GaN (mp-804) <1 1 0> <1 0 0> 0.007 117.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.010 233.7
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.011 225.5
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.012 281.9
Ni (mp-23) <1 0 0> <0 1 0> 0.014 232.9
C (mp-48) <1 0 0> <0 0 1> 0.017 58.4
BN (mp-984) <1 1 1> <0 0 1> 0.021 204.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.022 232.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.024 87.6
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.024 225.5
AlN (mp-661) <1 1 0> <0 0 1> 0.026 350.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.029 321.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 274.0
SiC (mp-7631) <1 0 1> <1 0 1> 0.032 281.9
Ag (mp-124) <1 0 0> <1 0 1> 0.036 225.5
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.037 156.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.037 195.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.038 232.9
InSb (mp-20012) <1 0 0> <1 0 1> 0.039 225.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.039 262.9
C (mp-48) <0 0 1> <1 0 0> 0.041 78.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.041 313.2
C (mp-48) <1 1 1> <0 0 1> 0.043 204.5
CdTe (mp-406) <1 0 0> <1 0 1> 0.044 225.5
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.044 204.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.045 260.9
PbS (mp-21276) <1 1 1> <1 0 0> 0.045 313.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.045 156.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.046 262.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.047 321.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.047 292.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.052 117.4
C (mp-48) <1 0 1> <0 0 1> 0.056 262.9
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.056 225.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.057 87.6
Au (mp-81) <1 0 0> <1 0 1> 0.059 225.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.062 146.0
AlN (mp-661) <0 0 1> <0 0 1> 0.062 262.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.064 274.0
MgF2 (mp-1249) <1 0 1> <1 1 -1> 0.064 261.9
BN (mp-984) <0 0 1> <0 0 1> 0.065 204.5
TeO2 (mp-2125) <0 0 1> <1 1 -1> 0.066 261.9
Mg (mp-153) <1 1 0> <1 0 0> 0.066 117.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.067 87.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.067 313.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 26 13 0 -27 0
26 63 9 0 -8 0
13 9 12 0 -4 0
0 0 0 7 0 -10
-27 -8 -4 0 13 0
0 0 0 -10 0 28
Compliance Tensor Sij (10-12Pa-1)
68.6 -8.8 -20 0 128.2 0
-8.8 19.7 -8.9 0 -8.7 0
-20 -8.9 111.4 0 -9 0
0 0 0 318.1 0 120.7
128.2 -8.7 -9 0 329.7 0
0 0 0 120.7 0 82.1
Shear Modulus GV
16 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
14.29
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2Te5Pd3 (mp-28934) 0.5613 0.000 3
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 Te Ta_pv
Final Energy/Atom
-5.8344 eV
Corrected Energy
-70.0127 eV
-70.0127 eV = -70.0127 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 82605
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum nickel telluride (1/2/3)

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)