material

Ni3Sb

ID:

mp-672371

DOI:

10.17188/1281866


Tags: Nickel antimonide (3/1)

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
Non-magnetic
Formation Energy / Atom
-0.152 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
9.61 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.002 306.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.012 165.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.017 311.1
C (mp-48) <1 1 1> <0 1 0> 0.022 67.5
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.028 306.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.030 72.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.031 165.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.035 350.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.041 175.0
Cu (mp-30) <1 1 0> <1 1 0> 0.044 165.2
ZnO (mp-2133) <1 1 0> <0 1 0> 0.044 90.0
TiO2 (mp-390) <1 0 0> <1 1 0> 0.051 330.4
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.053 267.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.053 165.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.063 248.3
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.064 155.2
InP (mp-20351) <1 0 0> <0 1 1> 0.069 178.4
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.070 191.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.074 67.5
GaN (mp-804) <1 0 0> <0 1 0> 0.080 67.5
Ni (mp-23) <1 0 0> <0 1 1> 0.080 148.7
Ni (mp-23) <1 1 0> <0 0 1> 0.081 155.6
CdS (mp-672) <1 1 1> <1 0 0> 0.085 314.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.086 175.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.092 48.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.106 311.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.108 33.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.113 33.0
KCl (mp-23193) <1 0 0> <1 0 1> 0.115 124.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.115 33.0
TePb (mp-19717) <1 1 1> <1 1 0> 0.115 297.3
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.117 270.0
PbS (mp-21276) <1 0 0> <0 1 1> 0.119 178.4
Cu (mp-30) <1 0 0> <1 0 1> 0.119 155.2
InP (mp-20351) <1 1 1> <0 0 1> 0.124 311.1
GaN (mp-804) <1 1 1> <0 0 1> 0.126 213.9
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.128 270.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.129 66.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.130 77.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.131 96.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.132 231.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.141 165.2
Te2W (mp-22693) <1 0 1> <1 1 0> 0.155 99.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.161 198.2
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.162 112.5
Al (mp-134) <1 0 0> <1 0 1> 0.168 248.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.169 233.3
Mg (mp-153) <1 1 1> <0 0 1> 0.176 213.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.184 72.6
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.186 252.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 140 124 0 0 0
140 241 121 0 0 0
124 121 248 0 0 0
0 0 0 56 0 0
0 0 0 0 32 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
8 -3.5 -2.3 0 0 0
-3.5 7 -1.7 0 0 0
-2.3 -1.7 6 0 0 0
0 0 0 17.9 0 0
0 0 0 0 30.8 0
0 0 0 0 0 17.5
Shear Modulus GV
51 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Sb
Final Energy/Atom
-5.5164 eV
Corrected Energy
-44.1312 eV
-44.1312 eV = -44.1312 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646432

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)