material

NbCrSi

ID:

mp-9916

DOI:

10.17188/1316976


Tags: Niobium chromium silicide (1/1/1)

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
-0.497 eV

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

Energy Above Hull / Atom
0.024 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
6.77 g/cm3

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

Decomposes To
Nb2Cr4Si5 + Cr3Si + 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
GaSb (mp-1156) <1 1 1> <1 1 0> 0.004 267.8
CdSe (mp-2691) <1 1 1> <1 1 0> 0.006 267.8
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.008 153.0
BN (mp-984) <0 0 1> <0 0 1> 0.008 38.4
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.008 38.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.009 38.3
PbSe (mp-2201) <1 1 1> <1 1 0> 0.013 267.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 110.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.017 191.3
InP (mp-20351) <1 0 0> <1 0 0> 0.020 176.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 115.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.021 115.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.022 44.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.023 115.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.027 267.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.033 353.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.035 44.2
LiF (mp-1138) <1 1 1> <1 1 0> 0.048 114.8
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.054 270.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.071 153.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.076 153.0
Ge (mp-32) <1 0 0> <1 1 0> 0.081 267.8
Mg (mp-153) <0 0 1> <0 0 1> 0.082 115.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.082 198.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.087 198.8
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.097 153.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.099 110.4
Ni (mp-23) <1 0 0> <1 0 0> 0.104 198.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.121 88.4
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.123 153.0
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.124 267.8
Ni (mp-23) <1 1 0> <1 1 0> 0.126 191.3
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.127 216.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.127 114.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.133 265.1
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.136 153.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.143 331.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.147 191.3
InAs (mp-20305) <1 1 1> <1 1 0> 0.149 267.8
GaN (mp-804) <0 0 1> <0 0 1> 0.151 115.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.163 88.4
C (mp-66) <1 1 1> <1 1 0> 0.164 153.0
Al (mp-134) <1 1 0> <1 1 0> 0.165 114.8
GaAs (mp-2534) <1 0 0> <1 1 0> 0.171 267.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.177 191.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.178 353.4
GaSe (mp-1943) <1 0 0> <1 1 0> 0.190 267.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.192 38.4
AlN (mp-661) <1 0 1> <1 1 1> 0.212 54.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.218 110.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
363 136 152 0 0 0
136 363 152 0 0 0
152 152 308 0 0 0
0 0 0 151 0 0
0 0 0 0 151 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.8 -1.4 0 0 0
-0.8 3.6 -1.4 0 0 0
-1.4 -1.4 4.7 0 0 0
0 0 0 6.6 0 0
0 0 0 0 6.6 0
0 0 0 0 0 8.8
Shear Modulus GV
122 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
117 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Si Cr_pv Nb_pv
Final Energy/Atom
-8.8901 eV
Corrected Energy
-80.0113 eV
-80.0113 eV = -80.0113 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42060

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)