material

NbSi2
ID:

mp-12104
DOI:

10.17188/1188577

Tags: Niobium silicide (1/2)

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
-0.544 eV

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

Energy Above Hull / Atom
< 0.001 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
5.58 g/cm3

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

Decomposes To
NbSi2
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
P6422 [181]
Hall
P 64 2c (0 0 1)
Point Group
622
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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 261.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 160.8
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.024 264.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.028 20.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.028 261.3
GaN (mp-804) <1 0 0> <1 0 1> 0.037 150.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.039 176.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.043 180.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 180.9
InSb (mp-20012) <1 0 0> <1 1 0> 0.063 221.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.076 221.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.079 60.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.093 159.6
C (mp-48) <1 1 1> <1 1 1> 0.097 235.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.109 261.3
C (mp-48) <0 0 1> <0 0 1> 0.128 140.7
CdS (mp-672) <1 0 0> <0 0 1> 0.132 341.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.141 301.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.144 235.3
Mg (mp-153) <1 0 0> <1 0 1> 0.148 150.9
InP (mp-20351) <1 0 0> <1 1 1> 0.149 176.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.162 261.3
SiC (mp-11714) <1 0 0> <1 0 1> 0.167 188.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.167 100.5
Au (mp-81) <1 0 0> <0 0 1> 0.178 140.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.191 261.3
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.195 223.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.219 261.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.225 180.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.225 63.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.225 110.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.237 255.3
BN (mp-984) <1 0 0> <1 0 0> 0.242 255.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.247 261.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.248 223.4
AlN (mp-661) <0 0 1> <0 0 1> 0.249 60.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.250 180.9
C (mp-66) <1 1 1> <0 0 1> 0.254 261.3
CdS (mp-672) <0 0 1> <0 0 1> 0.258 60.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.260 264.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.265 261.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.265 226.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.270 160.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.284 255.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.295 140.7
Te2W (mp-22693) <0 0 1> <1 1 1> 0.300 176.4
Si (mp-149) <1 1 1> <1 0 0> 0.300 255.3
Ag (mp-124) <1 0 0> <0 0 1> 0.308 140.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.322 150.9
Mg (mp-153) <0 0 1> <0 0 1> 0.344 60.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
346 71 78 0 0 0
71 346 78 0 0 0
78 78 437 0 0 0
0 0 0 133 0 0
0 0 0 0 133 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.5 -0.5 0 0 0
-0.5 3.1 -0.5 0 0 0
-0.5 -0.5 2.5 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 7.3
Shear Modulus GV
141 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
140 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.18

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaSi2 (mp-517) 0.0066 0.000 2
VSi2 (mp-11190) 0.2034 0.000 2
TaSi2 (mp-11192) 0.0075 0.000 2
NbSi2 (mp-2478) 0.0035 0.000 2
VSi2 (mp-10711) 0.2037 0.000 2
LaSb2Au (mp-675224) 0.5491 0.268 3
Pa (mp-62) 0.7379 0.023 1
Sc (mp-601273) 0.6020 0.125 1
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
21
U Values
--
Pseudopotentials
VASP PAW: Si Nb_pv
Final Energy/Atom
-7.5332 eV
Corrected Energy
-67.7990 eV
-67.7990 eV = -67.7990 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 645450
Submitted by

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)