material

Ni2SbTe

ID:

mp-676310

DOI:

10.17188/1283005

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
-0.001 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
-0.227 eV

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

Energy Above Hull / Atom
0.301 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
8.45 g/cm3

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

Decomposes To
Ni3Sb + Sb2Te3 + Ni
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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 ↑ ↓

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 179.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 124.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 124.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.007 262.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.007 62.5
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.010 193.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.014 221.2
AlN (mp-661) <1 0 0> <1 0 1> 0.020 125.0
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.023 331.8
GaSe (mp-1943) <1 0 1> <1 0 1> 0.030 275.0
Au (mp-81) <1 1 0> <1 1 1> 0.034 270.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.038 262.7
Mg (mp-153) <1 0 0> <1 0 0> 0.038 83.3
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.042 72.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.043 262.7
Ag (mp-124) <1 1 0> <1 1 1> 0.046 270.4
TePb (mp-19717) <1 0 0> <1 1 1> 0.056 347.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.056 290.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.056 262.7
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.062 275.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.070 262.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.074 221.2
GaN (mp-804) <1 1 0> <1 1 1> 0.076 115.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.079 312.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.079 291.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.082 96.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.085 165.9
C (mp-66) <1 1 1> <0 0 1> 0.087 262.7
GaN (mp-804) <1 0 0> <1 0 0> 0.087 83.3
Te2W (mp-22693) <0 1 1> <1 1 1> 0.094 115.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.094 83.3
CdTe (mp-406) <1 0 0> <1 1 1> 0.095 347.7
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.095 193.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.100 225.0
BN (mp-984) <0 0 1> <1 0 0> 0.103 125.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.104 179.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.106 221.2
CdS (mp-672) <1 0 0> <1 1 0> 0.111 144.3
InSb (mp-20012) <1 0 0> <1 1 1> 0.115 347.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.116 221.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.118 50.0
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.125 193.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.126 36.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.132 124.4
Ni (mp-23) <1 1 0> <0 0 1> 0.134 69.1
WS2 (mp-224) <1 0 1> <1 0 1> 0.142 275.0
Mg (mp-153) <1 1 0> <1 1 1> 0.144 115.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.150 83.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.152 55.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.153 249.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 87 68 0 0 -0
87 165 68 0 0 -0
68 68 162 0 -0 -0
0 0 0 41 -0 0
0 0 -0 -0 41 0
-0 -0 -0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
9 -3.8 -2.2 0 0 0
-3.8 9 -2.2 0 0 0
-2.2 -2.2 8 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 25.5
Shear Modulus GV
42 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TePt (mp-571512) 0.1638 0.132 2
SnPt (mp-19856) 0.1237 0.000 2
NiSb (mp-810) 0.1043 0.000 2
NiTe (mp-203) 0.0995 0.004 2
FeSe (mp-1090) 0.1208 0.195 2
Cr2AsSe (mp-676270) 0.6712 0.298 3
Cr10Sb3Te7 (mp-676935) 0.6311 0.519 3
Co2SbTe (mp-675568) 0.2481 0.396 3
CuNiSb2 (mp-11834) 0.4939 0.002 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 Sb Te
Final Energy/Atom
-4.9347 eV
Corrected Energy
-19.7387 eV
-19.7387 eV = -19.7387 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)