material

NbRh

ID:

mp-1963

DOI:

10.17188/1194846


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
Unknown
Formation Energy / Atom
-0.402 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
10.11 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.001 33.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.007 55.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.010 89.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.013 33.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.022 89.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.026 55.6
GaN (mp-804) <1 1 0> <1 1 0> 0.031 205.3
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.032 139.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.033 232.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.033 16.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.040 199.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.044 33.2
Si (mp-149) <1 1 1> <1 0 0> 0.046 156.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.046 126.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.047 66.3
Si (mp-149) <1 1 0> <1 1 0> 0.050 126.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.053 156.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.056 94.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.056 279.1
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.065 139.1
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.066 264.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.067 89.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.067 47.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.070 174.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.072 178.7
Si (mp-149) <1 0 0> <1 0 0> 0.072 89.3
LaF3 (mp-905) <1 0 1> <1 0 0> 0.080 279.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.080 156.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.081 284.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.085 157.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.087 174.2
Ga2O3 (mp-886) <1 1 1> <1 1 0> 0.099 252.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.105 157.9
CdS (mp-672) <1 1 1> <0 0 1> 0.108 207.3
AlN (mp-661) <0 0 1> <1 1 0> 0.110 126.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.121 139.1
WS2 (mp-224) <1 0 1> <1 0 1> 0.125 139.1
GaAs (mp-2534) <1 1 1> <1 1 0> 0.128 284.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.135 156.3
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.137 139.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.150 132.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.153 279.1
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.159 249.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.167 99.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.170 156.3
GaN (mp-804) <1 0 1> <1 0 1> 0.171 153.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.173 139.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.178 142.1
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.190 252.7
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.196 142.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
357 123 166 0 0 0
123 357 166 0 0 0
166 166 357 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.6 -1.4 0 0 0
-0.6 3.7 -1.4 0 0 0
-1.4 -1.4 4.1 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 33.1
Shear Modulus GV
89 GPa
Bulk Modulus KV
220 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
220 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Rh_pv
Final Energy/Atom
-9.1343 eV
Corrected Energy
-36.5373 eV
-36.5373 eV = -36.5373 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 645280
  • 105213

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)