material

NbFeSb

ID:

mp-9437

DOI:

10.17188/1313223


Tags: Niobium iron antimonide (1/1/1) High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.337 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
8.45 g/cm3

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

Decomposes To
Stable
Band Gap
0.514 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

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 61.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 61.7
Ni (mp-23) <1 0 0> <1 0 0> 0.005 320.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.007 320.7
InP (mp-20351) <1 1 1> <1 1 1> 0.018 61.7
InP (mp-20351) <1 1 0> <1 1 0> 0.018 50.4
Mg (mp-153) <0 0 1> <1 1 1> 0.019 61.7
InP (mp-20351) <1 0 0> <1 0 0> 0.019 35.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.034 285.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.037 249.4
CdS (mp-672) <0 0 1> <1 1 1> 0.047 61.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.063 185.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.064 151.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.077 213.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.100 320.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.113 249.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.124 178.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.138 61.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.141 50.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.146 142.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.148 35.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.155 178.1
AlN (mp-661) <1 0 1> <1 1 0> 0.157 251.9
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.158 185.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.162 178.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.168 151.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.181 302.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.191 249.4
C (mp-48) <0 0 1> <1 1 0> 0.191 251.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.197 178.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.200 61.7
C (mp-66) <1 1 0> <1 1 0> 0.201 201.5
AlN (mp-661) <1 1 1> <1 1 0> 0.211 201.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.218 320.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.227 356.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.228 356.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.234 285.0
AlN (mp-661) <1 1 0> <1 1 0> 0.249 302.3
GaN (mp-804) <0 0 1> <1 1 0> 0.251 251.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.255 320.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.261 302.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.304 71.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.308 50.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.316 185.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.324 35.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.338 308.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.368 201.5
GaN (mp-804) <1 0 1> <1 0 0> 0.381 213.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.410 285.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.413 285.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 94 94 0 0 0
94 309 94 0 0 0
94 94 309 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
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 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 14.8
Shear Modulus GV
83 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 0.44616 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.44616 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.44616
Piezoelectric Modulus ‖eijmax
0.44616 C/m2
Crystallographic Direction vmax
-0.20909
0.91589
0.34269

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
24.72 -0.00 -0.00
-0.00 24.72 -0.00
-0.00 -0.00 24.72
Dielectric Tensor εij (total)
44.69 -0.00 -0.00
-0.00 44.69 -0.00
-0.00 -0.00 44.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.24
Polycrystalline dielectric constant εpoly
(total)
8.24
Refractive Index n
2.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ga2Au (mp-2776) 0.0000 0.000 2
SiO2 (mp-10064) 0.0000 1.271 2
Al2Pt (mp-1502) 0.0000 0.000 2
Al2Au (mp-2647) 0.0000 0.003 2
K2S (mp-1022) 0.0000 0.000 2
MnSbAu (mp-5944) 0.0000 0.119 3
TaCoSb (mp-31459) 0.0000 0.094 3
TiSbRu (mp-31458) 0.0000 0.093 3
TaSbRu (mp-31454) 0.0000 0.000 3
MgSbPt (mp-10184) 0.0000 0.000 3
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: Fe_pv Nb_pv Sb
Final Energy/Atom
-7.9035 eV
Corrected Energy
-23.7104 eV
-23.7104 eV = -23.7104 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83928
Submitted by
User remarks:
  • Niobium iron antimonide (1/1/1)
  • High pressure experimental phase

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)