material

Si12Ni31

ID:

mp-27276

DOI:

10.17188/1201478


Tags: Nickel silicide (31/12)

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
-0.494 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
7.61 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
P321 [150]
Hall
P 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 38.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 38.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 268.2
BN (mp-984) <0 0 1> <0 0 1> 0.001 38.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 268.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.005 141.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 115.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 115.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 268.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 141.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.008 90.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.009 153.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.018 191.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.020 115.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.028 115.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.035 306.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.037 153.3
Mg (mp-153) <0 0 1> <0 0 1> 0.042 115.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.044 306.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.047 268.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.048 81.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.054 163.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.069 306.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.071 306.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.074 153.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.087 191.6
C (mp-66) <1 1 1> <0 0 1> 0.092 153.3
Ge (mp-32) <1 0 0> <0 0 1> 0.095 268.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.104 245.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.111 38.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.113 268.2
BN (mp-984) <1 1 0> <0 0 1> 0.118 268.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.134 268.2
GaN (mp-804) <0 0 1> <0 0 1> 0.137 115.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.143 153.3
GaN (mp-804) <1 0 0> <1 0 1> 0.152 270.8
Si (mp-149) <1 1 1> <0 0 1> 0.154 153.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.155 191.6
Ni (mp-23) <1 1 0> <0 0 1> 0.173 344.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.175 268.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.211 306.5
Al (mp-134) <1 1 1> <0 0 1> 0.224 115.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.239 268.2
CdTe (mp-406) <1 1 0> <1 0 0> 0.268 245.2
AlN (mp-661) <1 0 1> <1 1 0> 0.280 141.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.296 245.2
BN (mp-984) <1 1 1> <0 0 1> 0.298 306.5
Mg (mp-153) <1 0 0> <1 0 1> 0.300 270.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.308 191.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.308 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
301 163 141 2 0 0
163 301 141 -2 0 0
141 141 296 0 0 0
2 -2 0 60 0 0
0 0 0 0 60 2
0 0 0 0 2 69
Compliance Tensor Sij (10-12Pa-1)
5.1 -2.1 -1.4 -0.2 0 0
-2.1 5.1 -1.4 0.2 0 0
-1.4 -1.4 4.8 0 0 0
-0.2 0.2 0 16.7 0 0
0 0 0 0 16.7 -0.5
0 0 0 0 -0.5 14.5
Shear Modulus GV
68 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv
Final Energy/Atom
-6.1730 eV
Corrected Energy
-265.4377 eV
-265.4377 eV = -265.4377 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9106

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)