material

Nb5Sb4

ID:

mp-274

DOI:

10.17188/1201617


Tags: Niobium antimony (5/4) Niobium antimonide (5/4)

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
-0.298 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
8.12 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
I4/m [87]
Hall
-I 4
Point Group
4/m
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]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.010 108.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.017 112.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.027 298.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.035 186.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.044 224.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.047 108.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.047 186.8
AlN (mp-661) <0 0 1> <1 0 0> 0.050 298.9
Mg (mp-153) <0 0 1> <1 0 0> 0.057 261.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.059 112.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.060 217.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.068 186.8
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.069 158.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.071 264.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.110 217.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.110 224.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.118 261.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.119 112.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.119 261.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.122 261.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.126 186.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.135 217.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.169 108.6
C (mp-48) <1 1 0> <1 0 0> 0.174 336.3
LaF3 (mp-905) <0 0 1> <1 0 0> 0.177 224.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.188 158.5
AlN (mp-661) <1 1 1> <1 0 0> 0.192 112.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.198 336.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.205 108.6
C (mp-48) <0 0 1> <1 0 0> 0.219 224.2
GaN (mp-804) <1 1 0> <1 0 1> 0.237 114.8
LaF3 (mp-905) <1 0 1> <1 1 0> 0.239 211.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.248 112.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.251 241.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.254 112.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.254 241.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.268 74.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.277 149.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.281 224.2
Cu (mp-30) <1 1 0> <1 0 0> 0.285 37.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.302 336.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.307 211.4
Si (mp-149) <1 1 0> <1 0 0> 0.308 336.3
GaAs (mp-2534) <1 0 0> <1 1 0> 0.309 264.2
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.309 264.2
Au (mp-81) <1 1 0> <1 0 0> 0.311 74.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.312 298.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.312 298.9
Al (mp-134) <1 0 0> <1 1 0> 0.317 211.4
InP (mp-20351) <1 1 0> <1 0 0> 0.323 149.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 58 58 -0 0 0
58 142 94 -8 0 0
58 94 142 8 0 0
0 -8 8 68 0 0
0 0 0 0 74 -0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.7 -1.7 0 0 0
-1.7 13.2 -8.2 2.4 0 0
-1.7 -8.2 13.2 -2.4 0 0
0 2.4 -2.4 15.2 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.5
Shear Modulus GV
60 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Sb
Final Energy/Atom
-7.7515 eV
Corrected Energy
-69.7635 eV
-69.7635 eV = -69.7635 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154596
  • 645351

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)