material

Nb4SiNi

ID:

mp-22396

DOI:

10.17188/1197611


Tags: High pressure experimental phase Niobium nickel silicide (4/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.352 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 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
7.81 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
NbNi3 + Nb5Si3 + Nb
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
P4/mcc [124]
Hall
-P 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Au (mp-81) <1 0 0> <0 0 1> 0.001 156.7
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.016 176.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.022 218.0
BN (mp-984) <1 0 1> <1 0 1> 0.029 100.1
InSb (mp-20012) <1 0 0> <1 1 1> 0.030 176.8
Ag (mp-124) <1 0 0> <0 0 1> 0.041 156.7
CdTe (mp-406) <1 0 0> <1 1 1> 0.046 176.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.046 156.7
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.058 176.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.061 39.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.090 280.2
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.091 200.2
CdS (mp-672) <1 0 0> <1 0 0> 0.106 342.5
AlN (mp-661) <1 0 0> <1 0 0> 0.123 31.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.123 280.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.124 39.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.139 156.7
C (mp-48) <1 0 0> <1 0 0> 0.147 155.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.148 218.0
GaSb (mp-1156) <1 1 0> <1 0 0> 0.165 218.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.172 155.7
Ni (mp-23) <1 1 0> <1 1 0> 0.184 88.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.186 218.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.188 93.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.189 39.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.197 117.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.199 218.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.203 218.0
Mg (mp-153) <1 1 0> <1 0 0> 0.229 342.5
Te2W (mp-22693) <1 0 1> <1 0 1> 0.248 100.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.250 39.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.266 218.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.272 250.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.287 313.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.289 249.1
C (mp-48) <0 0 1> <1 0 0> 0.292 186.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.298 93.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.301 195.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.320 308.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.324 155.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.328 311.4
BN (mp-984) <1 0 0> <1 0 0> 0.329 155.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.331 155.7
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.333 250.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.357 308.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.380 274.3
InP (mp-20351) <1 0 0> <0 0 1> 0.388 313.5
InAs (mp-20305) <1 1 1> <1 1 0> 0.393 132.1
CsI (mp-614603) <1 0 0> <1 0 1> 0.399 250.3
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.402 132.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
337 125 125 0 0 0
125 304 135 0 0 0
125 135 304 0 0 0
0 0 0 102 0 0
0 0 0 0 104 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.1 -1.1 0 0 0
-1.1 4.4 -1.5 0 0 0
-1.1 -1.5 4.4 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.6 0
0 0 0 0 0 9.6
Shear Modulus GV
100 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2Cu (mp-998) 0.1566 0.021 2
Zr2Si (mp-1278) 0.1934 0.000 2
Hf2Si (mp-9938) 0.1689 0.000 2
Tl2Pt (mp-571160) 0.1881 0.000 2
Th2Au (mp-1629) 0.1810 0.000 2
Ta4FeP (mp-22444) 0.4091 0.039 3
Nb4CoSi (mp-10003) 0.2141 0.019 3
Zr4CuP (mp-581733) 0.2483 0.058 3
Nb4FeSi (mp-22312) 0.3446 0.044 3
Nb4CoP (mp-21447) 0.2448 0.043 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv Nb_pv
Final Energy/Atom
-8.9614 eV
Corrected Energy
-107.5365 eV
-107.5365 eV = -107.5365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76559
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium nickel silicide (4/1/1)

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)