material

NiSbS

ID:

mp-3679

DOI:

10.17188/1207229


Tags: Nickel antimonide sulfide (1/1/1) Nickel antimony sulfide (1/1/1) Ullmannite

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
-0.537 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
6.72 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 149.9
CdS (mp-672) <0 0 1> <1 1 1> 0.001 61.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.004 176.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 282.7
Mg (mp-153) <0 0 1> <1 1 1> 0.009 61.2
InP (mp-20351) <1 1 1> <1 1 1> 0.010 61.2
InP (mp-20351) <1 1 0> <1 1 0> 0.010 50.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.010 176.7
InP (mp-20351) <1 0 0> <1 0 0> 0.010 35.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.012 318.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 299.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.017 176.7
C (mp-66) <1 1 0> <1 1 0> 0.020 199.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.020 61.2
Ni (mp-23) <1 0 0> <1 0 0> 0.023 318.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.032 318.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.034 247.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.034 318.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.040 183.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.041 183.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.041 61.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.041 61.2
AlN (mp-661) <1 0 1> <1 1 0> 0.041 249.9
AlN (mp-661) <1 1 1> <1 1 0> 0.053 199.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.054 183.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.054 318.1
GaN (mp-804) <1 0 1> <1 0 0> 0.075 212.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.084 183.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.085 306.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.086 282.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.088 349.9
GaN (mp-804) <0 0 1> <1 1 1> 0.089 244.8
AlN (mp-661) <1 1 0> <1 1 0> 0.092 299.9
Cu (mp-30) <1 1 0> <1 1 0> 0.106 149.9
Ni (mp-23) <1 1 0> <1 1 0> 0.109 299.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.111 282.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.111 176.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.134 199.9
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.139 306.1
Au (mp-81) <1 1 0> <1 1 0> 0.144 50.0
Au (mp-81) <1 0 0> <1 0 0> 0.149 35.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.152 176.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.171 212.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.177 247.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.194 282.7
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.209 349.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.230 247.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.236 61.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.239 50.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 54 54 0 0 0
54 179 54 0 0 0
54 54 179 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.5 -1.5 0 0 0
-1.5 6.5 -1.5 0 0 0
-1.5 -1.5 6.5 0 0 0
0 0 0 22.5 0 0
0 0 0 0 22.5 0
0 0 0 0 0 22.5
Shear Modulus GV
51 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: S Ni_pv Sb
Final Energy/Atom
-4.9924 eV
Corrected Energy
-62.5629 eV
-62.5629 eV = -59.9091 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53936
  • 38843
  • 93900
  • 44606

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)