material

NbSbRh

ID:

mp-31453

DOI:

10.17188/1205668


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

Material Details

Final Magnetic Moment
0.930 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
-0.345 eV

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

Energy Above Hull / Atom
0.074 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
8.70 g/cm3

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

Decomposes To
Nb3Sb + NbRh3 + SbRh
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 107122 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]
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 202.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 202.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 219.9
Ag (mp-124) <1 0 0> <1 0 0> 0.004 155.5
Ag (mp-124) <1 1 0> <1 1 0> 0.004 219.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.004 194.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.005 311.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.007 38.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.007 55.0
PbSe (mp-2201) <1 1 1> <1 1 1> 0.007 67.3
Ni (mp-23) <1 1 0> <1 1 0> 0.007 329.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.010 155.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.011 67.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.012 67.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.025 349.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.026 38.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.026 55.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.026 67.3
Cu (mp-30) <1 0 0> <1 1 0> 0.028 274.9
AlN (mp-661) <0 0 1> <1 0 0> 0.033 272.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.039 349.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.040 164.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.041 116.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.049 311.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.051 38.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.051 55.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.052 67.3
Au (mp-81) <1 0 0> <1 0 0> 0.053 155.5
Au (mp-81) <1 1 0> <1 1 0> 0.054 219.9
Au (mp-81) <1 1 1> <1 1 1> 0.054 269.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.086 311.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.087 311.0
Cu (mp-30) <1 1 0> <1 1 0> 0.092 55.0
Cu (mp-30) <1 1 1> <1 1 1> 0.093 67.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.094 311.0
Te2W (mp-22693) <0 1 0> <1 1 1> 0.098 269.3
GaN (mp-804) <0 0 1> <1 0 0> 0.102 311.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.109 329.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.112 269.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.114 202.0
Mg (mp-153) <0 0 1> <1 1 1> 0.116 269.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.116 274.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.134 219.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.139 164.9
BN (mp-984) <1 1 0> <1 1 1> 0.143 67.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.147 164.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.172 233.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.174 164.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.175 164.9
BN (mp-984) <1 1 1> <1 0 0> 0.175 272.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 128 128 0 0 0
128 201 128 0 0 0
128 128 201 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
9.9 -3.9 -3.9 0 0 0
-3.9 9.9 -3.9 0 0 0
-3.9 -3.9 9.9 0 0 0
0 0 0 22.7 0 0
0 0 0 0 22.7 0
0 0 0 0 0 22.7
Shear Modulus GV
41 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdSnAu (mp-20514) 0.0000 0.000 3
DyNiBi (mp-30452) 0.0000 0.000 3
LiCeSn (mp-11830) 0.0000 0.170 3
MnTePd (mp-22792) 0.0000 0.034 3
ErNiSb (mp-21272) 0.0000 0.000 3
Na2S (mp-648) 0.0000 0.000 2
LaH2 (mp-24153) 0.0000 0.000 2
NpH2 (mp-24285) 0.0000 0.058 2
AsRh2 (mp-2302) 0.0000 0.000 2
PuH2 (mp-24720) 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 Sb Rh_pv
Final Energy/Atom
-7.5348 eV
Corrected Energy
-22.6043 eV
Uncorrected energy = -22.6043 eV Corrected energy = -22.6043 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107122
Submitted by
User remarks:
  • Niobium rhodium 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)