material

NiTe2

ID:

mp-2578

DOI:

10.17188/1200993


Tags: Nickel(IV) telluride Melonite Nickel telluride (1/2)

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
-0.221 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
7.55 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
P3m1 [164]
Hall
-P 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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 52.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 158.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.005 52.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.006 158.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.008 171.2
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.012 264.4
AlN (mp-661) <1 1 1> <1 1 0> 0.012 141.6
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.021 188.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.022 141.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.025 184.0
CdS (mp-672) <1 0 1> <1 0 0> 0.027 163.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.027 81.8
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.035 318.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.037 204.4
Ge (mp-32) <1 1 1> <0 0 1> 0.038 171.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.038 92.2
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.039 188.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.041 210.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.044 210.7
Ag (mp-124) <1 0 0> <1 0 0> 0.046 224.9
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.046 194.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.049 306.6
C (mp-48) <1 0 0> <1 0 1> 0.049 97.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.053 327.1
Au (mp-81) <1 0 0> <1 0 0> 0.056 224.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.060 163.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.067 306.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.070 212.4
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.071 113.3
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.073 264.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.077 184.0
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.081 188.9
GaN (mp-804) <1 0 0> <1 0 0> 0.091 102.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.093 163.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.105 224.9
BN (mp-984) <1 0 0> <1 0 1> 0.108 97.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.119 122.7
Au (mp-81) <1 1 0> <0 0 1> 0.119 197.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.120 210.7
Si (mp-149) <1 1 0> <0 0 1> 0.122 210.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.124 184.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.125 237.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.126 263.4
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.127 194.5
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.135 188.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.139 210.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.141 224.9
BN (mp-984) <1 1 0> <1 0 0> 0.146 265.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.146 81.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 43 28 -6 -0 0
43 119 28 6 0 0
28 28 51 0 0 0
-6 6 0 14 0 0
-0 0 0 0 14 -6
0 0 0 0 -6 38
Compliance Tensor Sij (10-12Pa-1)
10.8 -3.2 -4.1 5.7 0 0
-3.2 10.8 -4.1 -5.7 0 0
-4.1 -4.1 24.1 0 0 0
5.7 -5.7 0 76.7 0 0
0 0 0 0 76.7 11.4
0 0 0 0 11.4 28
Shear Modulus GV
26 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
1.88
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Te
Final Energy/Atom
-4.2418 eV
Corrected Energy
-12.7253 eV
-12.7253 eV = -12.7253 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646914
  • 646892
  • 159382
  • 646903
  • 43293
  • 42559

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)