material

NiTe

ID:

mp-10264

DOI:

10.17188/1186862


Tags: Nickel telluride - beta

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
-0.192 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
7.17 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 51.5
Ag (mp-124) <1 1 1> <0 0 1> 0.002 90.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.9
Au (mp-81) <1 1 1> <0 0 1> 0.003 90.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.005 322.0
InP (mp-20351) <1 1 1> <0 0 1> 0.007 244.8
GaN (mp-804) <0 0 1> <0 0 1> 0.007 115.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 206.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.008 51.5
Cu (mp-30) <1 1 1> <0 0 1> 0.008 90.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.010 167.5
Si (mp-149) <1 1 1> <0 0 1> 0.010 51.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.012 232.5
BN (mp-984) <1 0 1> <0 0 1> 0.015 141.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.016 103.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.020 270.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.021 38.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.022 38.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.023 322.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.025 322.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.034 90.2
BN (mp-984) <0 0 1> <0 0 1> 0.034 38.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.045 334.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.046 115.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.047 115.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.047 322.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.055 309.2
Ni (mp-23) <1 1 0> <0 0 1> 0.061 347.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.065 322.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.066 232.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.070 90.2
InSb (mp-20012) <1 0 0> <1 1 0> 0.071 134.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.071 309.2
Al (mp-134) <1 1 0> <1 0 0> 0.071 232.5
GaSe (mp-1943) <1 0 0> <0 0 1> 0.073 206.1
AlN (mp-661) <1 0 0> <0 0 1> 0.075 347.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.076 309.2
CdTe (mp-406) <1 0 0> <1 1 0> 0.082 134.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.082 270.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.084 334.9
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.086 206.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.086 322.0
Mg (mp-153) <0 0 1> <0 0 1> 0.088 115.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.096 309.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.098 232.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.099 141.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.100 206.1
C (mp-48) <1 1 0> <0 0 1> 0.105 270.5
Si (mp-149) <1 0 0> <0 0 1> 0.105 206.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.106 103.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 31 20 -1 0 0
31 75 20 1 0 0
20 20 46 -0 0 0
-1 1 -0 12 0 0
0 0 0 0 12 -1
-0 0 0 0 -1 22
Compliance Tensor Sij (10-12Pa-1)
17.1 -5.9 -4.8 2.3 0 0
-5.9 17.1 -4.8 -2.3 0 0
-4.8 -4.8 26 0 0 0
2.3 -2.3 0 84.7 0 0
0 0 0 0 84.7 4.7
0 0 0 0 4.7 46
Shear Modulus GV
17 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Te
Final Energy/Atom
-4.6521 eV
Corrected Energy
-18.6085 eV
-18.6085 eV = -18.6085 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76730

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)