material

Ni3B

ID:

mp-2058

DOI:

10.17188/1195723


Tags: Trinickel boride Nickel boride (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
Unknown
Formation Energy / Atom
-0.263 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
8.26 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
Pnma [62]
Hall
-P 2ac 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]
CdSe (mp-2691) <1 1 0> <0 0 1> 0.004 272.4
CdS (mp-672) <0 0 1> <0 1 1> 0.006 184.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.009 102.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.010 116.1
PbSe (mp-2201) <1 0 0> <0 1 0> 0.012 116.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.013 272.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.015 116.1
SiC (mp-11714) <1 1 1> <1 0 0> 0.016 274.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.020 102.8
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.023 203.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.025 246.7
BN (mp-984) <1 1 1> <0 0 1> 0.029 68.1
CdS (mp-672) <1 1 1> <0 1 0> 0.031 261.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.032 272.4
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.036 87.1
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.036 272.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.046 224.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.047 308.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.048 272.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.053 295.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.057 179.7
Mg (mp-153) <1 1 1> <0 1 1> 0.058 331.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.059 287.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.060 239.9
C (mp-66) <1 1 1> <0 1 0> 0.063 290.3
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.063 164.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.063 184.2
SiC (mp-8062) <1 0 0> <0 1 0> 0.065 58.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.067 171.4
Te2W (mp-22693) <0 0 1> <0 1 1> 0.069 110.5
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.070 82.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.072 308.5
TePb (mp-19717) <1 0 0> <0 1 0> 0.078 87.1
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.078 290.3
Ge (mp-32) <1 1 0> <1 0 1> 0.084 328.9
Te2W (mp-22693) <0 1 1> <0 1 1> 0.089 294.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.091 123.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.092 82.2
Ni (mp-23) <1 0 0> <1 0 1> 0.092 123.3
WS2 (mp-224) <1 0 1> <0 1 0> 0.094 232.2
GaAs (mp-2534) <1 1 0> <1 0 1> 0.098 328.9
BN (mp-984) <0 0 1> <0 1 0> 0.099 87.1
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.103 287.8
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.106 205.6
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.106 116.1
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.111 123.3
CdS (mp-672) <1 0 1> <0 1 1> 0.111 257.9
TeO2 (mp-2125) <1 1 1> <1 0 1> 0.112 205.6
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.115 328.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.117 232.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 179 198 0 0 0
179 321 169 0 0 0
198 169 310 0 0 0
0 0 0 71 0 0
0 0 0 0 96 0
0 0 0 0 0 131
Compliance Tensor Sij (10-12Pa-1)
6.6 -2 -3.1 0 0 0
-2 5 -1.4 0 0 0
-3.1 -1.4 6 0 0 0
0 0 0 14.1 0 0
0 0 0 0 10.4 0
0 0 0 0 0 7.6
Shear Modulus GV
85 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: B Ni_pv
Final Energy/Atom
-6.2656 eV
Corrected Energy
-100.2497 eV
-100.2497 eV = -100.2497 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 614976
  • 44488
  • 614985
  • 24306
  • 106927
  • 75794
  • 603892

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)