material

NbRh

ID:

mp-567345

DOI:

10.17188/1273820


Tags: Niobium rhodium (1/1)

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
-0.383 eV

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

Energy Above Hull / Atom
0.018 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
10.08 g/cm3

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

Decomposes To
NbRh
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
P2/m [10]
Hall
-P 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]
Mg (mp-153) <1 1 1> <0 0 1> 0.017 211.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.025 142.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.030 284.2
SiC (mp-7631) <1 0 1> <1 0 -1> 0.037 238.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.043 28.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.044 197.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.044 183.0
C (mp-48) <0 0 1> <0 0 1> 0.045 42.2
BN (mp-984) <0 0 1> <0 0 1> 0.046 98.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.047 28.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.051 81.2
Ge (mp-32) <1 1 0> <0 0 1> 0.057 140.8
Al (mp-134) <1 1 1> <0 0 1> 0.059 28.2
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.059 238.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.061 223.3
Mg (mp-153) <1 0 1> <0 1 0> 0.062 168.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.072 140.8
Al (mp-134) <1 0 0> <1 0 0> 0.074 81.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.077 211.2
NaCl (mp-22862) <1 0 0> <1 1 1> 0.091 130.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.096 183.0
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.103 281.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.106 140.8
WS2 (mp-224) <1 0 0> <1 0 1> 0.116 137.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.121 225.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.134 168.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.143 182.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.150 267.5
Mg (mp-153) <1 1 0> <1 1 -1> 0.156 200.6
Ni (mp-23) <1 1 1> <0 0 1> 0.158 42.2
Cu (mp-30) <1 1 1> <0 0 1> 0.166 183.0
Ni (mp-23) <1 0 0> <0 0 1> 0.187 98.6
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.194 130.5
ZrO2 (mp-2858) <0 1 1> <1 0 -1> 0.200 238.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.225 182.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.252 54.8
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.255 101.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.256 70.4
Te2W (mp-22693) <0 1 1> <1 1 0> 0.258 118.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.261 211.2
MgF2 (mp-1249) <1 0 1> <1 1 -1> 0.267 80.3
Mg (mp-153) <0 0 1> <0 0 1> 0.272 112.6
GaAs (mp-2534) <1 0 0> <1 1 1> 0.277 130.5
SiC (mp-7631) <0 0 1> <1 0 -1> 0.280 108.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.284 295.7
SiC (mp-11714) <0 0 1> <1 0 -1> 0.289 108.4
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.291 120.4
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.302 168.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.317 109.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.320 157.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
351 163 156 0 -11 0
163 352 138 0 4 0
156 138 353 0 -9 0
0 0 0 32 0 -12
-11 4 -9 0 34 0
0 0 0 -12 0 61
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.4 -1.2 0 1.1 0
-1.4 3.9 -0.9 0 -1.2 0
-1.2 -0.9 3.7 0 0.8 0
0 0 0 33.4 0 6.4
1.1 -1.2 0.8 0 29.7 0
0 0 0 6.4 0 17.8
Shear Modulus GV
65 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
1.62
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Rh_pv
Final Energy/Atom
-9.1159 eV
Corrected Energy
-164.0863 eV
-164.0863 eV = -164.0863 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645271

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)