material

NiSb
ID:

mp-810
DOI:

10.17188/1281990

Tags: Breithauptite Nickel antimonide (1/1) Nickel antimony (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
-0.271 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
8.56 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 29304 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.010 176.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.018 163.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.019 122.4
C (mp-48) <1 1 1> <1 0 1> 0.037 269.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.042 95.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.049 217.7
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.051 70.6
InP (mp-20351) <1 0 0> <0 0 1> 0.052 285.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.054 340.6
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.056 189.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.060 217.7
Ni (mp-23) <1 1 1> <0 0 1> 0.077 258.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.085 285.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.086 305.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.086 224.3
C (mp-48) <1 1 0> <1 0 1> 0.088 269.6
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.089 189.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.092 285.7
SiC (mp-11714) <1 1 1> <1 0 0> 0.092 163.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.092 95.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.096 204.1
Cu (mp-30) <1 0 0> <1 1 0> 0.105 105.9
CdS (mp-672) <1 1 0> <1 1 1> 0.108 151.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.113 204.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.114 98.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.116 61.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.116 220.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.118 163.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.124 95.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.124 95.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.127 326.5
AlN (mp-661) <0 0 1> <0 0 1> 0.128 163.2
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.135 189.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.137 220.6
TePb (mp-19717) <1 0 0> <1 1 1> 0.149 340.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.154 217.7
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.159 189.2
CdSe (mp-2691) <1 1 0> <1 0 1> 0.161 220.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.162 73.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.163 176.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.166 203.9
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.173 203.9
C (mp-48) <0 0 1> <1 0 0> 0.174 122.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.176 258.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.182 217.7
AlN (mp-661) <1 0 1> <1 0 0> 0.198 163.1
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.202 317.8
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.204 245.1
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.213 305.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.219 176.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
171 89 80 0 0 0
89 171 80 0 0 0
80 80 183 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
8.8 -3.5 -2.3 0 0 0
-3.5 8.8 -2.3 0 0 0
-2.3 -2.3 7.5 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 24.6
Shear Modulus GV
50 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2SbTe (mp-675700) 0.5400 0.325 3
Cr2AsSe (mp-676270) 0.5445 0.304 3
Ni2SbTe (mp-676310) 0.0642 0.010 3
Co2SbTe (mp-675568) 0.2171 0.043 3
CuNiSb2 (mp-11834) 0.4325 0.002 3
NiTe (mp-203) 0.0570 0.005 2
SnAu (mp-1775) 0.0582 0.000 2
FeSe (mp-1090) 0.0849 0.342 2
CuAs (mp-12070) 0.0570 0.054 2
SnPt (mp-19856) 0.0880 0.000 2
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
Final Energy/Atom
-5.2253 eV
Corrected Energy
-21.2851 eV
Uncorrected energy = -20.9011 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -21.2851 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 646419
  • 29304
  • 646431
  • 646422
  • 190179
  • 646418
  • 646428
  • 56140
  • 646423
  • 105286
  • 658064
  • 646415
Submitted by
User remarks:
  • Breithauptite
  • Nickel antimonide (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)