material

Nb4FeSi

ID:

mp-22312

DOI:

10.17188/1197546


Tags: Iron niobium silicon (1/4/1)

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
Unknown
Formation Energy / Atom
-0.285 eV

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

Energy Above Hull / Atom
0.045 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
7.74 g/cm3

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

Decomposes To
Nb19Fe20 + Nb5Si3 + Nb
Band Gap
0.019 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
P4/mcc [124]
Hall
-P 4 2c
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 38.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.010 189.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.012 38.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.021 38.4
GaSb (mp-1156) <1 1 1> <1 1 0> 0.025 133.9
CdSe (mp-2691) <1 1 1> <1 1 0> 0.028 133.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.030 133.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.030 133.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.033 94.7
PbSe (mp-2201) <1 1 1> <1 1 0> 0.035 133.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.035 191.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.038 38.4
Si (mp-149) <1 1 1> <1 1 0> 0.057 312.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.058 315.7
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.063 312.5
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.064 191.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.069 38.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.076 307.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.076 307.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.079 94.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.084 248.5
C (mp-48) <1 0 1> <1 0 1> 0.086 99.4
Ag (mp-124) <1 1 1> <1 1 0> 0.087 89.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.090 153.5
BN (mp-984) <1 1 0> <1 1 0> 0.099 133.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.099 284.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.102 99.4
GaP (mp-2490) <1 1 1> <1 1 0> 0.103 312.5
C (mp-66) <1 1 1> <1 1 0> 0.105 44.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.107 153.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.117 267.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.121 38.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.127 44.6
GaN (mp-804) <1 1 1> <0 0 1> 0.142 153.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.146 115.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.146 89.3
AlN (mp-661) <0 0 1> <0 0 1> 0.148 268.6
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.149 133.9
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.161 252.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.164 268.6
Au (mp-81) <1 1 0> <1 0 0> 0.168 347.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.174 153.5
InAs (mp-20305) <1 1 1> <1 1 0> 0.176 133.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.184 312.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.186 252.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.192 221.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.193 198.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.195 268.6
Au (mp-81) <1 1 1> <1 1 0> 0.205 89.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.210 268.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
301 133 133 0 0 0
133 292 152 0 0 0
133 152 292 0 0 0
0 0 0 91 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.4 -1.4 0 0 0
-1.4 5.1 -2 0 0 0
-1.4 -2 5.1 0 0 0
0 0 0 11 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
84 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4CoP (mp-21447) 0.1945 0.043 3
Nb4SiNi (mp-22396) 0.2414 0.012 3
Ta4FeP (mp-22444) 0.1236 0.050 3
Nb4CoSi (mp-10003) 0.1084 0.019 3
Zr4CuP (mp-581733) 0.1791 0.072 3
Ti2B (mp-1025149) 0.2914 0.159 2
PdPb2 (mp-20599) 0.2760 0.000 2
Mg2Cu (mp-865014) 0.2932 0.009 2
PtPb2 (mp-21318) 0.2889 0.028 2
FeGe2 (mp-1071018) 0.2945 0.021 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: Si Fe_pv Nb_pv
Final Energy/Atom
-9.3417 eV
Corrected Energy
-112.1004 eV
-112.1004 eV = -112.1004 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53511
  • 632825
Submitted by
User remarks:
  • Iron niobium silicon (1/4/1)

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)