material

SiNi2

ID:

mp-1118

DOI:

10.17188/1187614

Warnings: [?]
  1. Volume change > 20.0%

Tags: Dinickel silicide Nickel silicide (2/1) - delta Nickel silicide Dinickel silicide - delta

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
-0.553 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
7.35 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 1 0> <1 0 0> 0.002 140.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.009 95.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.013 70.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.017 140.9
WS2 (mp-224) <1 0 0> <0 1 0> 0.020 316.7
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.023 318.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.031 130.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.034 290.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.036 318.7
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.037 193.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.038 130.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.040 140.9
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.041 193.7
BN (mp-984) <0 0 1> <0 0 1> 0.046 130.2
Ag (mp-124) <1 0 0> <0 0 1> 0.047 223.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.050 105.7
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.050 278.8
CdS (mp-672) <1 0 0> <1 1 1> 0.054 143.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.055 176.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.063 140.9
C (mp-48) <0 0 1> <1 0 0> 0.063 105.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.064 140.9
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.066 318.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.069 184.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.075 44.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.079 223.3
Al (mp-134) <1 1 1> <1 0 0> 0.082 140.9
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.090 95.6
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.092 258.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.095 204.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.100 95.6
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.104 278.8
Ni (mp-23) <1 1 0> <1 0 0> 0.106 35.2
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.107 199.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.107 148.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.107 281.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.115 220.1
SiC (mp-8062) <1 1 1> <1 1 0> 0.119 132.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.127 281.8
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.129 193.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.132 241.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.133 159.3
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.138 334.5
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.139 308.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.145 176.0
Si (mp-149) <1 1 0> <1 1 1> 0.146 334.5
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.149 279.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.154 223.3
BN (mp-984) <1 1 1> <0 1 0> 0.155 237.5
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.156 237.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 146 147 0 0 0
146 325 155 0 0 0
147 155 334 0 0 0
0 0 0 55 0 0
0 0 0 0 70 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.3 -2.2 0 0 0
-2.3 4.7 -1.2 0 0 0
-2.2 -1.2 4.5 0 0 0
0 0 0 18.1 0 0
0 0 0 0 14.4 0
0 0 0 0 0 17.8
Shear Modulus GV
65 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv
Final Energy/Atom
-6.2125 eV
Corrected Energy
-74.5497 eV
-74.5497 eV = -74.5497 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24641
  • 165257
  • 161134
  • 161135
  • 161136
  • 161137
  • 161138
  • 646559

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)