material

Nb5Si3

ID:

mp-567871

DOI:

10.17188/1274089


Tags: Niobium silicon(5/3) Niobium silicide (5/3)

Material Details

Final Magnetic Moment
0.004 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
-0.569 eV

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

Energy Above Hull / Atom
0.097 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
6.91 g/cm3

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

Decomposes To
Nb5Si3
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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 199.1
Ni (mp-23) <1 1 1> <0 0 1> 0.001 149.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 199.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.009 199.1
GaN (mp-804) <0 0 1> <0 0 1> 0.009 348.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.013 120.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.013 69.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.018 149.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.021 348.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.039 191.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.048 321.4
Al (mp-134) <1 1 1> <0 0 1> 0.052 199.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.052 199.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.060 256.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.067 199.1
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.071 191.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.072 281.2
Cu (mp-30) <1 0 0> <1 1 1> 0.075 171.1
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.076 191.9
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.083 278.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.084 160.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.086 85.5
Mg (mp-153) <1 0 1> <1 0 0> 0.088 281.2
SiC (mp-8062) <1 0 0> <1 1 1> 0.101 171.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.108 199.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.120 348.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.134 199.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.142 199.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.149 199.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.151 199.1
Ag (mp-124) <1 0 0> <1 1 1> 0.158 85.5
AlN (mp-661) <1 0 0> <1 0 0> 0.159 281.2
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.160 85.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.173 199.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.182 160.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.200 321.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.201 149.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.206 160.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.207 348.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.208 348.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.209 319.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.220 348.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.247 139.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.248 49.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.253 321.4
TePb (mp-19717) <1 1 0> <1 0 0> 0.255 120.5
C (mp-66) <1 1 0> <1 0 0> 0.261 160.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.263 160.7
SiC (mp-7631) <1 1 0> <1 0 0> 0.268 80.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.283 80.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 151 95 0 0 0
151 319 95 0 0 0
95 95 350 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.8 -0.6 0 0 0
-1.8 4.2 -0.6 0 0 0
-0.6 -0.6 3.2 0 0 0
0 0 0 29.5 0 0
0 0 0 0 29.5 0
0 0 0 0 0 11.9
Shear Modulus GV
74 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
1.65
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Si
Final Energy/Atom
-8.9257 eV
Corrected Energy
-142.8108 eV
-142.8108 eV = -142.8108 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645424
  • 645428

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)