material

Nb3Rh

ID:

mp-1545

DOI:

10.17188/1191190


Tags: Niobium rhodium (3/1)

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
-0.250 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
9.09 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
Pm3n [223]
Hall
-P 4n 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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.003 139.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.005 215.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 342.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 242.1
Mg (mp-153) <1 1 1> <1 0 0> 0.010 242.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.025 152.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.027 295.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.030 186.3
Mg (mp-153) <0 0 1> <1 1 1> 0.031 139.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.031 152.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.040 342.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.043 242.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.044 107.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.047 342.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.069 134.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.077 326.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.085 188.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.088 134.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.088 326.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.103 188.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.108 139.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.109 139.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.109 326.1
GaN (mp-804) <0 0 1> <1 1 1> 0.114 186.3
C (mp-66) <1 0 0> <1 0 0> 0.125 215.2
InP (mp-20351) <1 1 1> <1 1 1> 0.136 186.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.138 76.1
InP (mp-20351) <1 1 0> <1 1 0> 0.140 152.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.160 53.8
Si (mp-149) <1 1 0> <1 1 0> 0.169 342.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.179 242.1
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.179 215.2
Si (mp-149) <1 0 0> <1 0 0> 0.183 242.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.183 342.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.184 304.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.192 228.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.198 242.1
Ge (mp-32) <1 0 0> <1 0 0> 0.201 134.5
BN (mp-984) <1 1 1> <1 1 0> 0.202 342.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.208 215.2
LaF3 (mp-905) <1 1 0> <1 1 1> 0.210 93.2
CdS (mp-672) <0 0 1> <1 1 1> 0.211 46.6
C (mp-48) <1 0 1> <1 0 0> 0.214 295.8
C (mp-48) <0 0 1> <1 1 0> 0.222 190.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.230 342.3
AlN (mp-661) <0 0 1> <1 1 1> 0.234 326.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.240 114.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.247 186.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.254 152.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.261 349.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
391 110 110 0 0 0
110 391 110 0 0 0
110 110 391 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.6 0 0 0
-0.6 2.9 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
95 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Rh_pv
Final Energy/Atom
-9.6739 eV
Corrected Energy
-77.3914 eV
-77.3914 eV = -77.3914 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105216
  • 645269

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)