material

NbRu3

ID:

mp-11517

DOI:

10.17188/1188025


Tags: Niobium ruthenium (1/3)

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
-0.127 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
11.01 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
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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 76.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 26.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 26.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 76.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 61.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.019 172.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.023 76.4
C (mp-48) <1 0 0> <1 1 0> 0.028 172.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.028 30.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.030 43.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.036 137.5
InP (mp-20351) <1 1 1> <1 1 1> 0.037 185.3
Mg (mp-153) <0 0 1> <1 1 1> 0.039 26.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.044 137.5
Mg (mp-153) <1 0 0> <1 1 0> 0.050 151.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.052 105.9
WS2 (mp-224) <1 1 1> <1 1 1> 0.058 79.4
Ni (mp-23) <1 0 0> <1 0 0> 0.060 61.1
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.063 237.7
Ag (mp-124) <1 0 0> <1 0 0> 0.065 137.5
Mg (mp-153) <1 1 0> <1 1 0> 0.070 86.5
Ag (mp-124) <1 1 0> <1 1 0> 0.070 194.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.079 79.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.090 30.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.096 43.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.113 185.3
GaN (mp-804) <1 0 0> <1 1 0> 0.129 151.3
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.136 237.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.148 76.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.152 61.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.157 237.7
Mg (mp-153) <1 1 1> <1 1 1> 0.159 211.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.160 129.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.162 86.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.165 105.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.173 185.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.195 52.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.200 259.4
Au (mp-81) <1 0 0> <1 0 0> 0.202 137.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.212 76.4
Au (mp-81) <1 1 0> <1 1 0> 0.216 194.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.242 108.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.247 185.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.249 336.2
GaN (mp-804) <1 1 0> <1 1 0> 0.260 86.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.260 168.1
CdS (mp-672) <0 0 1> <1 1 1> 0.263 105.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.271 86.5
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.273 345.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.274 151.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
385 213 213 0 0 0
213 385 213 0 0 0
213 213 385 0 0 0
0 0 0 168 0 0
0 0 0 0 168 0
0 0 0 0 0 168
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.5 -1.5 0 0 0
-1.5 4.3 -1.5 0 0 0
-1.5 -1.5 4.3 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Shear Modulus GV
135 GPa
Bulk Modulus KV
271 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
271 GPa
Shear Modulus GVRH
128 GPa
Bulk Modulus KVRH
271 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.30

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
-9.6064 eV
Corrected Energy
-38.4256 eV
-38.4256 eV = -38.4256 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105224

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)