material

NbSiAs

ID:

mp-21907

DOI:

10.17188/1197245


Tags: Niobium silicide arsenide (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
-0.589 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
6.60 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 61.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 61.8
Ni (mp-23) <1 0 0> <0 0 1> 0.022 12.4
AlN (mp-661) <1 0 1> <1 0 1> 0.036 214.4
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.045 153.2
InAs (mp-20305) <1 0 0> <1 0 1> 0.047 153.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.058 61.8
InAs (mp-20305) <1 1 0> <1 0 1> 0.061 214.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.063 111.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.067 196.2
Al (mp-134) <1 1 1> <0 0 1> 0.076 197.9
Ni (mp-23) <1 1 0> <0 0 1> 0.078 86.6
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.078 214.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.078 252.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.093 197.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.097 140.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.098 111.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.098 111.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.098 245.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.104 197.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.107 308.3
CdSe (mp-2691) <1 0 0> <1 0 1> 0.108 153.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.115 158.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.125 61.8
GaSb (mp-1156) <1 0 0> <1 0 1> 0.144 153.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.144 183.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.149 118.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.151 275.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.155 168.2
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.171 153.2
BN (mp-984) <0 0 1> <0 0 1> 0.183 86.6
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.192 166.1
TePb (mp-19717) <1 1 1> <1 0 0> 0.194 224.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.197 160.8
Mg (mp-153) <1 0 1> <0 0 1> 0.198 210.2
PbSe (mp-2201) <1 0 0> <1 0 1> 0.199 153.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.205 333.9
Mg (mp-153) <1 1 1> <1 1 1> 0.213 332.2
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.216 140.1
CdS (mp-672) <1 1 1> <0 0 1> 0.217 210.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.217 224.2
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.220 277.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.229 308.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.233 86.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.236 83.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.239 61.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.241 140.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.257 111.3
GaN (mp-804) <1 1 1> <1 1 1> 0.268 332.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.273 111.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
283 92 80 0 0 0
92 283 80 0 0 0
80 80 309 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.1 -0.8 0 0 0
-1.1 4.1 -0.8 0 0 0
-0.8 -0.8 3.6 0 0 0
0 0 0 11.1 0 0
0 0 0 0 11.1 0
0 0 0 0 0 7.2
Shear Modulus GV
105 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Si As Nb_pv
Final Energy/Atom
-7.3223 eV
Corrected Energy
-43.9340 eV
-43.9340 eV = -43.9340 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16320

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)