material

Nb5Si3

ID:

mp-13686

DOI:

10.17188/1189719


Tags: Niobium silicide (5/3) - alpha 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
Unknown
Formation Energy / Atom
-0.666 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
6.97 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
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]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.001 218.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.008 349.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.028 43.7
GaSe (mp-1943) <1 1 1> <1 0 0> 0.029 237.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.031 349.9
Au (mp-81) <1 0 0> <0 0 1> 0.035 87.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.044 43.7
C (mp-66) <1 0 0> <0 0 1> 0.053 218.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.060 349.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.070 43.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.084 306.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.091 218.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.107 79.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.122 218.7
Mg (mp-153) <1 0 0> <1 0 0> 0.123 316.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.123 316.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.131 43.7
Ag (mp-124) <1 0 0> <0 0 1> 0.133 87.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.141 218.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.148 79.0
GaSe (mp-1943) <1 1 0> <1 0 0> 0.160 237.1
Ni (mp-23) <1 0 0> <0 0 1> 0.204 218.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.205 306.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.210 174.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.224 306.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.241 43.7
InP (mp-20351) <1 0 0> <0 0 1> 0.241 174.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.244 349.9
Cu (mp-30) <1 1 0> <0 0 1> 0.248 349.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.289 349.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.309 349.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.326 237.1
Cu (mp-30) <1 0 0> <0 0 1> 0.338 218.7
Te2W (mp-22693) <0 0 1> <1 1 1> 0.351 240.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.352 349.9
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.381 271.0
BN (mp-984) <0 0 1> <1 0 1> 0.382 180.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.383 271.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.395 306.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.431 218.7
Au (mp-81) <1 1 0> <1 0 1> 0.447 271.0
Ag (mp-124) <1 1 0> <1 0 1> 0.494 271.0
C (mp-66) <1 1 0> <0 0 1> 0.633 349.9
TePb (mp-19717) <1 1 0> <1 0 1> 0.635 180.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.667 349.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.668 262.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.688 218.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.703 240.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.732 218.7
Mg (mp-153) <1 0 1> <1 1 0> 0.735 111.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
374 99 120 0 0 0
99 374 120 0 0 0
120 120 326 0 0 0
0 0 0 128 0 0
0 0 0 0 128 0
0 0 0 0 0 118
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.5 -1 0 0 0
-0.5 3.1 -1 0 0 0
-1 -1 3.8 0 0 0
0 0 0 7.8 0 0
0 0 0 0 7.8 0
0 0 0 0 0 8.5
Shear Modulus GV
124 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
123 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Si Nb_pv
Final Energy/Atom
-9.0230 eV
Corrected Energy
-144.3678 eV
-144.3678 eV = -144.3678 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 601660
  • 16774

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)