material

NbSi2

ID:

mp-2478

DOI:

10.17188/1200228


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
0.000 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
5.58 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
P6222 [180]
Hall
P 62 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
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.023 264.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.025 160.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.026 20.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.027 261.3
GaN (mp-804) <1 0 0> <1 0 1> 0.038 150.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.038 176.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 180.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 180.9
InSb (mp-20012) <1 0 0> <1 1 0> 0.062 221.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.074 221.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.081 60.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.092 159.5
C (mp-48) <1 1 1> <1 1 1> 0.098 235.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.110 261.3
C (mp-48) <0 0 1> <0 0 1> 0.131 140.7
CdS (mp-672) <1 0 0> <0 0 1> 0.134 341.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.141 301.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.144 235.2
Mg (mp-153) <1 0 0> <1 0 1> 0.148 150.8
InP (mp-20351) <1 0 0> <1 1 1> 0.150 176.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.165 261.3
SiC (mp-11714) <1 0 0> <1 0 1> 0.167 188.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.169 100.5
Au (mp-81) <1 0 0> <0 0 1> 0.176 140.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.194 261.3
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.195 223.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.223 63.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.223 110.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.223 261.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.228 180.9
BN (mp-984) <1 0 0> <1 0 0> 0.239 255.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.240 255.3
AlN (mp-661) <0 0 1> <0 0 1> 0.246 60.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.246 180.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.248 223.4
C (mp-66) <1 1 1> <0 0 1> 0.257 261.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.260 264.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.261 261.3
CdS (mp-672) <0 0 1> <0 0 1> 0.262 60.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.263 226.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.269 160.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.287 255.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.299 140.7
Te2W (mp-22693) <0 0 1> <1 1 1> 0.301 176.4
Si (mp-149) <1 1 1> <1 0 0> 0.303 255.3
Ag (mp-124) <1 0 0> <0 0 1> 0.304 140.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.325 150.8
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.342 235.2
Mg (mp-153) <0 0 1> <0 0 1> 0.348 60.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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
174 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.18

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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 96027
  • 645414
  • 645453
  • 645422
  • 16502
  • 151191
  • 601659
  • 645439

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)