material

Si2Ni6B

ID:

mp-4720

DOI:

10.17188/1208354


Tags: Nickel boride silicide (6/1/2) Nickel silicide boride (6/2/1)

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
-0.480 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
7.53 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.007 139.8
GaAs (mp-2534) <1 1 0> <1 0 0> 0.013 139.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.018 226.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.021 227.1
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.025 151.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.029 104.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.029 104.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.037 221.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.038 279.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.041 221.4
Ge (mp-32) <1 1 0> <1 0 0> 0.047 139.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.047 279.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.049 211.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.051 226.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.060 279.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.063 226.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.068 279.5
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.068 183.7
Al (mp-134) <1 0 0> <1 0 1> 0.070 147.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.070 226.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.074 139.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.076 226.3
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.080 69.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.082 226.3
Al (mp-134) <1 1 0> <1 0 0> 0.085 69.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.085 147.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.091 157.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.091 279.5
GaN (mp-804) <1 1 1> <1 0 1> 0.092 183.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.100 87.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.105 69.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.107 192.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.109 192.2
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.109 132.8
CdS (mp-672) <0 0 1> <1 0 0> 0.113 227.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.113 139.8
Te2W (mp-22693) <0 1 1> <1 1 1> 0.113 177.1
Cu (mp-30) <1 1 1> <0 0 1> 0.113 290.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.116 226.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.117 122.3
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.120 331.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.122 279.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.123 97.0
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.129 309.9
Al (mp-134) <1 1 1> <1 0 0> 0.136 139.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.136 209.6
Ni (mp-23) <1 1 0> <1 1 0> 0.137 211.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.138 192.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.138 314.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.139 262.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
322 156 186 0 0 0
156 322 186 0 0 0
186 186 219 0 0 0
0 0 0 123 0 0
0 0 0 0 123 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
6.1 0.1 -5.3 0 0 0
0.1 6.1 -5.3 0 0 0
-5.3 -5.3 13.5 0 0 0
0 0 0 8.1 0 0
0 0 0 0 8.1 0
0 0 0 0 0 12
Shear Modulus GV
88 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
206 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
1.79
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 1.51758
1.51758 -1.51758 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.51758 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: B Si Ni_pv
Final Energy/Atom
-6.2795 eV
Corrected Energy
-56.5158 eV
-56.5158 eV = -56.5158 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44346
  • 615005

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)