material

NbCoSb

ID:

mp-31460

DOI:

10.17188/1205675


Tags: Niobium cobalt antimonide (1/1/1)

Material Details

Final Magnetic Moment
0.336 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.209 eV

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

Energy Above Hull / Atom
0.021 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
8.48 g/cm3

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

Decomposes To
Nb5Sb4 + CoSb + NbCo3
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 107129 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.011 214.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.026 62.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.026 322.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.026 62.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.036 62.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.037 50.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.037 143.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.038 35.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.047 250.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.051 152.0
InP (mp-20351) <1 1 1> <1 1 1> 0.084 62.0
InP (mp-20351) <1 1 0> <1 1 0> 0.085 50.7
Mg (mp-153) <0 0 1> <1 1 1> 0.087 62.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.087 250.7
InP (mp-20351) <1 0 0> <1 0 0> 0.089 35.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.106 250.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.109 303.9
GaN (mp-804) <0 0 1> <1 1 1> 0.112 62.0
C (mp-48) <0 0 1> <1 0 0> 0.117 250.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.117 286.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.125 71.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.132 50.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.137 35.8
CdS (mp-672) <0 0 1> <1 1 1> 0.137 62.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.160 179.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.163 186.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.165 152.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.198 286.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.198 214.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.198 286.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.201 186.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.206 322.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.213 286.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.225 250.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.227 322.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.238 358.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.239 358.2
AlN (mp-661) <1 0 1> <1 1 0> 0.246 253.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.252 179.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.264 101.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.275 71.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.283 310.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.302 179.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.309 286.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.313 286.5
AlN (mp-661) <1 1 1> <1 1 0> 0.315 202.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.316 286.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.324 303.9
AlN (mp-661) <1 1 0> <1 1 0> 0.332 303.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.347 179.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 105 105 0 0 0
105 258 105 0 0 0
105 105 258 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.5 -1.5 0 0 0
-1.5 5.1 -1.5 0 0 0
-1.5 -1.5 5.1 0 0 0
0 0 0 20.9 0 0
0 0 0 0 20.9 0
0 0 0 0 0 20.9
Shear Modulus GV
59 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuSbPt (mp-10194) 0.0000 0.000 3
LiMgAs (mp-12558) 0.0000 0.000 3
LiPrSn (mp-12718) 0.0000 0.161 3
LiGaSi (mp-11390) 0.0000 0.046 3
YbCuGe (mp-13306) 0.0000 0.162 3
TiF2 (mp-282) 0.0000 0.248 2
SnO2 (mp-12979) 0.0000 0.246 2
Rb2O (mp-1394) 0.0000 0.003 2
Na2Se (mp-1266) 0.0000 0.000 2
Rb2Se (mp-11327) 0.0000 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Co Sb
Final Energy/Atom
-7.3222 eV
Corrected Energy
-21.9665 eV
-21.9665 eV = -21.9665 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107129
Submitted by
User remarks:
  • Niobium cobalt antimonide (1/1/1)

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)