material

NbSb2

ID:

mp-1969

DOI:

10.17188/1194902


Tags: Niobium antimonide (1/2)

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
8.05 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
BN (mp-984) <1 0 0> <1 0 0> 0.011 154.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.020 152.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.027 152.2
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.071 140.2
C (mp-48) <1 0 1> <1 0 0> 0.074 278.7
WS2 (mp-224) <1 1 0> <1 0 -1> 0.077 315.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.078 151.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.078 76.1
Mg (mp-153) <0 0 1> <1 0 0> 0.090 278.7
InP (mp-20351) <1 1 0> <0 0 1> 0.111 152.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.118 228.3
NdGaO3 (mp-3196) <0 1 1> <1 0 -1> 0.128 105.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.134 216.8
KCl (mp-23193) <1 1 0> <0 0 1> 0.137 114.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.142 289.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.155 302.2
BN (mp-984) <1 1 1> <1 0 0> 0.162 340.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.169 216.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.174 216.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.177 216.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.188 152.2
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.191 315.5
AlN (mp-661) <1 0 1> <0 0 1> 0.195 228.3
LiF (mp-1138) <1 0 0> <1 0 -1> 0.211 280.5
Mg (mp-153) <1 1 0> <0 0 1> 0.218 114.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.230 216.8
AlN (mp-661) <0 0 1> <1 1 1> 0.235 289.2
CdS (mp-672) <1 1 0> <0 0 1> 0.240 152.2
LaF3 (mp-905) <1 1 0> <1 0 -1> 0.245 280.5
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.255 228.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.262 266.4
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.274 179.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.284 76.1
TePb (mp-19717) <1 1 1> <1 0 1> 0.287 299.4
SiC (mp-7631) <0 0 1> <1 0 1> 0.287 299.4
GaN (mp-804) <0 0 1> <1 0 1> 0.287 179.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.289 299.4
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.293 119.8
CdS (mp-672) <0 0 1> <0 0 1> 0.297 76.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.303 245.0
GaSe (mp-1943) <1 0 0> <0 0 1> 0.307 266.4
Cu (mp-30) <1 1 1> <0 1 0> 0.318 226.7
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.318 302.2
YAlO3 (mp-3792) <1 0 1> <1 1 -1> 0.323 249.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.325 154.8
CdS (mp-672) <1 0 0> <1 1 1> 0.337 289.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.339 190.3
Cu (mp-30) <1 0 0> <1 0 0> 0.347 92.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.363 152.2
YVO4 (mp-19133) <1 0 0> <1 0 -1> 0.378 140.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 67 48 0 -21 0
67 152 47 0 10 0
48 47 195 0 -0 0
0 0 0 78 0 19
-21 10 -0 0 73 0
0 0 0 19 0 76
Compliance Tensor Sij (10-12Pa-1)
6 -2.5 -0.8 0 2.1 0
-2.5 8.2 -1.4 0 -1.9 0
-0.8 -1.4 5.7 0 0 0
0 0 0 13.6 0 -3.4
2.1 -1.9 0 0 14.6 0
0 0 0 -3.4 0 14
Shear Modulus GV
72 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
120
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Sb
Final Energy/Atom
-6.3898 eV
Corrected Energy
-38.3389 eV
-38.3389 eV = -38.3389 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18144
  • 77752
  • 57430

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)