material

Nb3Si
ID:

mp-17848
DOI:

10.17188/1192729

Tags: Niobium silicide (3/1)

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
NM
Formation Energy / Atom
-0.439 eV

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

Energy Above Hull / Atom
0.014 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
7.40 g/cm3

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

Decomposes To
Nb5Si3 + Nb
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
P42/n [86]
Hall
P 4n 1n
Point Group
4/m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 1997 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 211.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.004 214.7
Al (mp-134) <1 0 0> <0 0 1> 0.014 211.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.016 105.7
GaN (mp-804) <1 0 0> <1 1 0> 0.029 151.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.066 268.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.066 268.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.103 214.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.105 227.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.106 107.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.111 237.0
Cu (mp-30) <1 0 0> <0 0 1> 0.114 105.7
Ni (mp-23) <1 0 0> <0 0 1> 0.119 211.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.124 268.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.136 268.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.144 105.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.159 107.4
InP (mp-20351) <1 1 0> <1 1 0> 0.179 151.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.180 303.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.182 151.8
Ge (mp-32) <1 0 0> <1 0 0> 0.208 268.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.217 227.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.226 118.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.258 151.8
Mg (mp-153) <1 0 0> <1 1 0> 0.282 151.8
C (mp-66) <1 1 1> <1 0 0> 0.293 268.4
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.302 214.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.318 268.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.323 268.4
Mg (mp-153) <1 1 0> <1 1 0> 0.350 227.7
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.354 214.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.359 322.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.415 268.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.424 303.7
Ag (mp-124) <1 1 1> <1 0 1> 0.424 118.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.430 227.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.439 227.7
C (mp-66) <1 1 0> <1 0 1> 0.455 237.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.464 214.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.470 211.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.485 53.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.506 227.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.539 322.1
MgO (mp-1265) <1 0 0> <1 1 0> 0.556 303.7
BN (mp-984) <1 0 0> <1 0 0> 0.584 322.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.589 227.7
Cu (mp-30) <1 1 1> <1 1 0> 0.591 227.7
Au (mp-81) <1 1 1> <1 0 1> 0.610 118.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.620 151.8
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.626 227.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
278 128 128 0 0 0
128 262 172 -2 0 0
128 172 262 2 0 0
0 -2 2 93 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
5 -1.5 -1.5 0 0 0
-1.5 7.2 -4 0.3 0 0
-1.5 -4 7.2 -0.3 0 0
0 0.3 -0.3 10.8 0 0
0 0 0 0 12.2 0
0 0 0 0 0 12.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaGaNi (mp-637926) 0.6455 0.133 3
LiCuS (mp-766467) 0.6391 0.040 3
MnCuP (mp-20203) 0.6222 0.215 3
PbICl (mp-23053) 0.6391 0.046 3
Fe2NiP (mp-571370) 0.6045 0.000 3
Ta3Ge (mp-639805) 0.1329 0.000 2
Nb3P (mp-505528) 0.2509 0.000 2
V3P (mp-18350) 0.3221 0.000 2
Nb3As (mp-504425) 0.3088 0.000 2
Ta3Si (mp-568646) 0.0877 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Si
Final Energy/Atom
-9.3710 eV
Corrected Energy
-299.3042 eV
Uncorrected energy = -299.8722 eV Composition-based energy adjustment (0.071 eV/atom x 8.0 atoms) = 0.5680 eV Corrected energy = -299.3042 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 645418
  • 645451
  • 1997
Submitted by
User remarks:
  • Niobium silicide (3/1)

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)