material

NbRh3

ID:

mp-2449

DOI:

10.17188/1200117


Tags: Niobium rhodium (1/3)

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
-0.512 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
11.15 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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 ↑ ↓

  • 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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 76.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 76.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 26.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 26.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.012 173.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.012 61.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 76.5
C (mp-48) <1 0 0> <1 1 0> 0.026 173.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.035 137.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.036 30.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.038 106.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.039 43.3
Ni (mp-23) <1 0 0> <1 0 0> 0.046 61.2
InP (mp-20351) <1 1 1> <1 1 1> 0.046 185.4
Mg (mp-153) <0 0 1> <1 1 1> 0.049 26.5
Ag (mp-124) <1 0 0> <1 0 0> 0.050 137.6
Ag (mp-124) <1 1 0> <1 1 0> 0.053 194.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.053 137.6
Mg (mp-153) <1 0 0> <1 1 0> 0.060 151.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.060 79.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.069 79.5
Mg (mp-153) <1 1 0> <1 1 0> 0.070 86.5
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.077 237.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.102 30.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.108 43.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.122 76.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.125 61.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.125 185.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.133 86.5
GaN (mp-804) <1 0 0> <1 1 0> 0.133 151.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.135 106.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.142 185.4
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.155 237.9
Au (mp-81) <1 0 0> <1 0 0> 0.170 137.6
Mg (mp-153) <1 1 1> <1 1 1> 0.176 211.9
WS2 (mp-224) <1 1 0> <1 1 0> 0.178 237.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.179 129.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.179 76.5
Au (mp-81) <1 1 0> <1 1 0> 0.180 194.7
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.219 53.0
GaN (mp-804) <1 1 0> <1 1 0> 0.220 86.5
CdS (mp-672) <0 0 1> <1 1 1> 0.221 106.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.234 259.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.236 108.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.242 30.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.265 76.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.269 168.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.272 336.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.277 185.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.302 43.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
394 176 176 0 0 0
176 394 176 0 0 0
176 176 394 0 0 0
0 0 0 178 0 0
0 0 0 0 178 0
0 0 0 0 0 178
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.1 -1.1 0 0 0
-1.1 3.5 -1.1 0 0 0
-1.1 -1.1 3.5 0 0 0
0 0 0 5.6 0 0
0 0 0 0 5.6 0
0 0 0 0 0 5.6
Shear Modulus GV
150 GPa
Bulk Modulus KV
249 GPa
Shear Modulus GR
142 GPa
Bulk Modulus KR
249 GPa
Shear Modulus GVRH
146 GPa
Bulk Modulus KVRH
249 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Rh_pv
Final Energy/Atom
-8.5531 eV
Corrected Energy
-34.2123 eV
-34.2123 eV = -34.2123 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645275
  • 105214

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)