material

Nb3Sb

ID:

mp-2053

DOI:

10.17188/1195662


Tags: Niobium antimony (3/1) Niobium antimonide (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
Unknown
Formation Energy / Atom
-0.268 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
8.87 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.001 342.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.025 195.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.029 254.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.029 342.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.030 342.1
InP (mp-20351) <1 0 0> <1 0 0> 0.044 141.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.047 195.5
BN (mp-984) <0 0 1> <1 1 1> 0.051 48.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.052 254.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.063 195.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.064 159.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.065 225.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.067 112.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.068 195.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.110 254.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.112 56.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.134 279.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.139 319.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.152 254.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.158 195.5
Al (mp-134) <1 1 1> <1 1 1> 0.158 195.5
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.179 310.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.193 119.7
Au (mp-81) <1 0 0> <1 0 0> 0.220 141.1
AlN (mp-661) <1 0 0> <1 0 0> 0.222 254.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.227 159.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.241 310.4
TiO2 (mp-390) <1 0 0> <1 1 1> 0.249 146.6
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.263 279.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.264 310.4
Cu (mp-30) <1 1 0> <1 1 0> 0.266 319.2
Mg (mp-153) <1 0 0> <1 0 0> 0.270 84.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.273 112.9
Cu (mp-30) <1 0 0> <1 0 0> 0.279 225.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.281 195.5
C (mp-48) <1 0 0> <1 0 0> 0.285 254.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.286 159.6
BN (mp-984) <1 0 1> <1 0 0> 0.301 366.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.310 225.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.322 195.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.327 159.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.341 39.9
GaN (mp-804) <1 0 0> <1 0 0> 0.342 84.7
Ni (mp-23) <1 1 1> <1 1 1> 0.358 146.6
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.362 254.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.362 195.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.394 225.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.403 254.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.407 119.7
Ni (mp-23) <1 1 0> <1 1 0> 0.410 159.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 103 103 0 0 0
103 316 103 0 0 0
103 103 316 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.9 0 0 0
-0.9 3.8 -0.9 0 0 0
-0.9 -0.9 3.8 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 14.5
Shear Modulus GV
84 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Sb
Final Energy/Atom
-8.8863 eV
Corrected Energy
-71.0905 eV
-71.0905 eV = -71.0905 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 645352
  • 645347
  • 76572
  • 645349
  • 645357

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)