material

Nb5Si3

ID:

mp-567996

DOI:

10.17188/1274166


Tags: Niobium silicide (5/3) - beta Niobium silicide (5/3)

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
-0.631 eV

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

Energy Above Hull / Atom
0.035 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
7.02 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
I4/mcm [140]
Hall
-I 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 ↑ ↓

  • 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]
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.008 218.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.039 203.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.062 257.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.095 218.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.102 218.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.110 114.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.111 154.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.124 218.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.130 218.5
C (mp-66) <1 1 0> <1 1 0> 0.140 72.8
C (mp-66) <1 0 0> <1 0 0> 0.140 51.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.162 257.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.175 218.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.187 308.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.192 257.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.193 257.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.197 218.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.239 154.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.257 206.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.274 218.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.285 218.5
GaSe (mp-1943) <1 0 1> <1 0 0> 0.291 206.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.315 257.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.319 257.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.329 257.4
BN (mp-984) <1 0 1> <1 0 0> 0.330 257.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.334 257.4
Al (mp-134) <1 0 0> <1 0 0> 0.346 257.4
BN (mp-984) <0 0 1> <1 0 0> 0.365 154.5
Ni (mp-23) <1 0 0> <1 0 0> 0.417 206.0
Cu (mp-30) <1 0 0> <1 0 0> 0.425 51.5
Cu (mp-30) <1 1 0> <1 1 0> 0.427 72.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.474 257.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.509 154.5
Ni (mp-23) <1 1 0> <1 0 1> 0.512 227.9
AlN (mp-661) <1 1 0> <1 1 0> 0.559 218.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.595 218.5
Ag (mp-124) <1 0 0> <1 1 0> 0.601 291.3
Al (mp-134) <1 1 1> <1 0 1> 0.620 114.0
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.647 218.5
AlN (mp-661) <1 0 0> <1 0 0> 0.651 154.5
Te2W (mp-22693) <1 1 0> <1 1 0> 0.663 218.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.716 218.5
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.720 114.0
Au (mp-81) <1 0 0> <1 1 0> 0.744 291.3
LiF (mp-1138) <1 1 1> <1 0 1> 0.747 114.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.762 291.3
BN (mp-984) <1 0 0> <1 0 0> 0.763 154.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.769 72.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.814 257.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
311 108 108 0 0 -0
108 373 119 0 0 0
108 119 373 0 0 0
0 0 0 127 0 0
0 0 0 0 84 0
-0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.8 -0.8 0 0 0
-0.8 3.2 -0.8 0 0 0
-0.8 -0.8 3.2 0 0 0
0 0 0 7.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
107 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Si
Final Energy/Atom
-8.9876 eV
Corrected Energy
-143.8008 eV
-143.8008 eV = -143.8008 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 601635
  • 645411

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)