material

NbRu

ID:

mp-11516

DOI:

10.17188/1188024


Tags: Niobium ruthenium (1/1) - HT

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
-0.145 eV

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

Energy Above Hull / Atom
0.025 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
9.96 g/cm3

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

Decomposes To
NbRu
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]
Ga2O3 (mp-886) <1 1 1> <1 0 0> -0.821 253.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> -0.791 91.4
SiC (mp-7631) <1 0 0> <1 0 0> -0.750 142.2
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.644 152.3
AlN (mp-661) <1 0 1> <1 0 0> -0.516 71.1
CdTe (mp-406) <1 1 1> <1 0 0> -0.481 152.3
InSb (mp-20012) <1 1 1> <1 0 0> -0.480 152.3
AlN (mp-661) <0 0 1> <1 0 0> -0.476 50.8
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.404 152.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> -0.323 114.9
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.321 229.8
SiC (mp-11714) <1 0 1> <1 0 0> -0.219 132.0
ZnO (mp-2133) <1 1 1> <1 0 0> -0.212 223.4
GaN (mp-804) <1 0 0> <1 0 0> -0.151 50.8
GaTe (mp-542812) <0 0 1> <1 1 0> -0.149 229.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> -0.128 253.8
SiC (mp-8062) <1 1 1> <1 0 0> -0.127 101.5
Al (mp-134) <1 1 1> <1 0 0> -0.125 253.8
TePb (mp-19717) <1 1 1> <1 0 0> -0.090 152.3
SiC (mp-7631) <0 0 1> <1 0 0> -0.078 50.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> -0.057 229.8
SiC (mp-11714) <0 0 1> <1 0 0> -0.054 50.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> -0.018 213.2
C (mp-48) <1 1 1> <1 0 0> -0.017 274.2
Te2W (mp-22693) <0 1 0> <1 1 0> -0.011 215.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> -0.009 274.2
SiC (mp-11714) <1 1 1> <1 0 0> -0.007 162.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> -0.007 213.2
LaF3 (mp-905) <0 0 1> <1 1 0> -0.006 229.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> -0.001 287.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 81.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 132.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.001 228.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.002 43.1
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.002 52.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.004 132.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.004 70.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.005 228.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.014 152.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.016 258.5
Al (mp-134) <1 0 0> <1 0 0> 0.018 81.2
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.018 253.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.018 182.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.025 152.3
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.025 211.0
C (mp-48) <1 1 0> <1 0 0> 0.026 335.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.027 43.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.028 71.1
GaP (mp-2490) <1 1 1> <1 1 1> 0.028 52.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.028 192.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 277 277 0 0 0
277 149 277 0 0 0
277 277 149 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
-4.7 3.1 3.1 0 0 0
3.1 -4.7 3.1 0 0 0
3.1 3.1 -4.7 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 15.2
Shear Modulus GV
14 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
345 GPa
Bulk Modulus KR
234 GPa
Shear Modulus GVRH
179 GPa
Bulk Modulus KVRH
234 GPa
Elastic Anisotropy
-4.80
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Ru_pv
Final Energy/Atom
-9.8363 eV
Corrected Energy
-19.6726 eV
-19.6726 eV = -19.6726 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105221

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)