material

NiTe

ID:

mp-203

DOI:

10.17188/1195425


Tags: Nickel telluride (1/1) Imgreite Nickel telluride

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
-0.189 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
8.39 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
NiTe
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 181.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 223.9
C (mp-66) <1 1 1> <0 0 1> 0.001 265.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 125.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 265.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 167.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 167.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.005 56.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 265.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.010 181.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.012 265.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.014 50.8
InSb (mp-20012) <1 0 0> <1 1 1> 0.019 353.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.020 177.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.024 265.8
CdTe (mp-406) <1 0 0> <1 1 1> 0.027 353.5
GaN (mp-804) <1 0 0> <1 0 0> 0.029 84.7
Mg (mp-153) <0 0 1> <0 0 1> 0.030 167.9
Au (mp-81) <1 0 0> <1 0 0> 0.033 296.6
Ni (mp-23) <1 0 0> <0 0 1> 0.040 97.9
C (mp-48) <1 1 1> <1 1 1> 0.042 235.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 265.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.052 84.7
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.058 274.9
BN (mp-984) <1 0 0> <0 0 1> 0.059 251.8
Ag (mp-124) <1 0 0> <1 0 0> 0.066 296.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.067 181.9
GaSe (mp-1943) <1 1 0> <1 0 0> 0.073 233.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.074 125.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.075 125.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.076 265.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.078 181.9
CdS (mp-672) <0 0 1> <0 0 1> 0.083 181.9
AlN (mp-661) <1 0 0> <1 0 1> 0.085 126.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.090 223.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.093 304.7
Ni (mp-23) <1 1 0> <0 0 1> 0.099 70.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.103 233.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.105 84.7
GaN (mp-804) <1 1 0> <1 1 1> 0.106 117.8
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.107 279.3
WS2 (mp-224) <1 0 1> <1 0 1> 0.109 279.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.110 275.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.111 63.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.111 203.1
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.115 73.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.119 177.7
BN (mp-984) <0 0 1> <1 0 0> 0.120 127.1
GaSe (mp-1943) <1 0 1> <1 0 1> 0.121 279.3
BN (mp-984) <1 1 1> <1 1 1> 0.127 235.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
154 85 69 0 0 0
85 154 69 0 0 0
69 69 154 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
10 -4.4 -2.5 0 0 0
-4.4 10 -2.5 0 0 0
-2.5 -2.5 8.8 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 28.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Te
Final Energy/Atom
-4.6484 eV
Corrected Energy
-18.5936 eV
-18.5936 eV = -18.5936 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53961
  • 646893
  • 646896
  • 646899
  • 646900
  • 646904
  • 76729
  • 42557

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)