material

NiSb2

ID:

mp-19895

DOI:

10.17188/1195082


Tags: Nickel antimonide (1/2) Nisbite

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
-0.200 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
7.78 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
Pnnm [58]
Hall
-P 2 2n
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]
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.002 128.3
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.003 224.4
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.011 273.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.014 193.7
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.017 128.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.027 141.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.029 347.9
GaP (mp-2490) <1 1 0> <0 1 1> 0.033 128.3
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.034 38.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.034 182.3
KCl (mp-23193) <1 1 0> <0 1 0> 0.053 174.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.053 141.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.057 33.0
C (mp-48) <1 1 0> <0 1 0> 0.060 99.4
GaN (mp-804) <1 1 0> <1 0 1> 0.060 116.2
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.061 128.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.061 232.5
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.068 347.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.077 162.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.080 141.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.083 276.2
Ge (mp-32) <1 1 1> <1 1 1> 0.084 230.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.085 66.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.086 222.9
Si (mp-149) <1 1 0> <0 1 1> 0.087 128.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.091 222.9
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.093 128.3
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.095 322.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.102 182.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.102 182.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.103 162.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.103 230.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.106 141.8
MgO (mp-1265) <1 1 1> <1 0 1> 0.107 155.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.108 81.0
AlN (mp-661) <0 0 1> <0 1 1> 0.109 128.3
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.110 128.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.110 141.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.110 99.1
Mg (mp-153) <1 0 0> <1 0 0> 0.113 33.0
AlN (mp-661) <1 1 1> <1 0 0> 0.119 198.2
MgO (mp-1265) <1 1 0> <1 0 1> 0.125 77.5
Ni (mp-23) <1 1 0> <1 0 1> 0.130 155.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.133 323.1
Mg (mp-153) <1 0 1> <0 1 0> 0.137 74.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.138 121.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.139 121.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.139 263.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.141 162.1
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.150 165.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 59 80 0 0 0
59 182 42 0 0 0
80 42 127 0 0 0
0 0 0 33 0 0
0 0 0 0 49 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
15.9 -3 -9.1 0 0 0
-3 6.5 -0.2 0 0 0
-9.1 -0.2 13.7 0 0 0
0 0 0 30.1 0 0
0 0 0 0 20.2 0
0 0 0 0 0 16.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Sb
Final Energy/Atom
-4.8754 eV
Corrected Energy
-29.2521 eV
-29.2521 eV = -29.2521 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41728
  • 42724
  • 42117
  • 646411
  • 646414
  • 76121

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)