material

NbRu

ID:

mp-432

DOI:

10.17188/1208068


Tags: Niobium ruthenium (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
-0.170 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
9.95 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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.005 121.9
Ge (mp-32) <1 1 0> <1 1 1> 0.005 141.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 1> 0.006 211.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.006 262.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.010 211.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.011 295.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.017 282.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.020 121.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.038 121.9
BN (mp-984) <1 1 0> <1 1 0> 0.049 134.5
GaAs (mp-2534) <1 1 0> <1 1 1> 0.049 141.1
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.060 119.5
Ni (mp-23) <1 1 1> <1 1 0> 0.068 149.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.070 200.7
GaTe (mp-542812) <0 1 0> <1 0 0> 0.071 190.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.071 200.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.074 197.0
GaN (mp-804) <1 1 1> <0 0 1> 0.077 121.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.080 234.5
Si (mp-149) <1 1 1> <1 0 1> 0.081 155.4
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.081 155.4
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.082 137.3
Mg (mp-153) <1 1 1> <0 0 1> 0.085 121.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.085 285.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.088 313.8
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.096 221.9
GaN (mp-804) <1 1 0> <1 1 1> 0.096 88.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.098 46.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.098 93.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.100 141.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.106 95.1
Ag (mp-124) <1 1 1> <1 1 1> 0.108 299.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.114 211.3
C (mp-48) <1 0 1> <1 1 1> 0.131 141.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.135 178.2
Au (mp-81) <1 1 1> <1 1 1> 0.142 299.9
TiO2 (mp-390) <1 1 1> <1 1 0> 0.145 268.9
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.150 264.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.152 221.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.154 313.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.162 65.7
GaN (mp-804) <1 0 0> <1 1 0> 0.166 134.5
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.176 264.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.178 65.7
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.178 149.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.183 168.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.184 95.1
C (mp-48) <1 1 0> <1 1 0> 0.184 134.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.194 264.1
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.194 226.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
308 207 196 0 0 0
207 308 196 0 0 0
196 196 319 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.8 -3.1 -2.2 0 0 0
-3.1 6.8 -2.2 0 0 0
-2.2 -2.2 5.9 0 0 0
0 0 0 20.3 0 0
0 0 0 0 20.3 0
0 0 0 0 0 18.1
Shear Modulus GV
53 GPa
Bulk Modulus KV
237 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
237 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Ru_pv
Final Energy/Atom
-9.8612 eV
Corrected Energy
-19.7224 eV
-19.7224 eV = -19.7224 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645296
  • 105222

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)