material

NiSbSe

ID:

mp-10847

DOI:

10.17188/1187392


Tags: Nickel antimonide selenide (1/1/1)

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
NM
Formation Energy / Atom
-0.297 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
7.51 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

Electronic Structure

Topological data for ICSD ID 93902 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 212.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 259.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 149.9
C (mp-48) <0 0 1> <1 1 1> 0.002 194.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.003 224.8
Si (mp-149) <1 0 0> <1 0 0> 0.004 149.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.005 149.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 259.6
Ge (mp-32) <1 0 0> <1 0 0> 0.006 299.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 259.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.014 262.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.018 212.0
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.019 259.6
BN (mp-984) <0 0 1> <1 0 0> 0.026 262.3
Mg (mp-153) <1 1 0> <1 1 0> 0.027 318.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.035 299.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.045 262.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.046 64.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.050 194.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.056 259.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.059 318.0
Mg (mp-153) <1 1 1> <1 0 0> 0.062 149.9
GaN (mp-804) <1 1 0> <1 1 0> 0.063 318.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.063 259.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.066 299.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.067 64.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.068 187.4
Cu (mp-30) <1 1 0> <1 1 0> 0.078 318.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.080 194.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.081 194.7
GaN (mp-804) <1 0 1> <1 1 0> 0.081 265.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.082 159.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.085 149.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.085 194.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.087 149.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.092 259.6
AlN (mp-661) <0 0 1> <1 0 0> 0.099 299.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.102 259.6
Au (mp-81) <1 0 0> <1 0 0> 0.116 299.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.123 187.4
C (mp-66) <1 0 0> <1 1 0> 0.126 265.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.132 187.4
Ni (mp-23) <1 1 1> <1 1 1> 0.136 64.9
Ni (mp-23) <1 1 0> <1 1 0> 0.138 53.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.146 149.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.152 262.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.153 324.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.154 194.7
Al (mp-134) <1 1 1> <1 1 1> 0.154 194.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.170 265.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
167 52 52 0 0 0
52 167 52 0 0 0
52 52 167 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
7 -1.7 -1.7 0 0 0
-1.7 7 -1.7 0 0 0
-1.7 -1.7 7 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 24.3
Shear Modulus GV
48 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiTePd (mp-29011) 0.0709 0.000 3
NiSbS (mp-3679) 0.1955 0.000 3
SbTePd (mp-10850) 0.1277 0.000 3
BiTePt (mp-29638) 0.0695 0.000 3
BiPdSe (mp-1095370) 0.1468 0.000 3
Mg2VWO6 (mvc-5881) 0.5303 0.023 4
Mg2MoWO6 (mvc-5910) 0.5595 0.033 4
Mg2TiWO6 (mvc-5939) 0.5550 0.128 4
Mg2CrWO6 (mvc-5960) 0.5365 0.672 4
InNi2SbO6 (mp-1078367) 0.5277 0.000 4
Sb2Pd (mp-1356) 0.1769 0.000 2
Te2Ru (mp-1848) 0.1714 0.006 2
Te2Os (mp-2142) 0.1677 0.000 2
Bi2Pt (mp-22864) 0.1600 0.009 2
MnSe2 (mp-21321) 0.1731 0.043 2
Li4Fe2TeWO12 (mp-768021) 0.6584 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.7470 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.7056 0.056 5
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 Se
Final Energy/Atom
-4.7656 eV
Corrected Energy
-57.1878 eV
-57.1878 eV = -57.1878 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93902
  • 646435
Submitted by
User remarks:
  • Nickel antimonide selenide (1/1/1)

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)