material

NbAlRu2
ID:

mp-11537
DOI:

10.17188/1188043

Tags: Aluminium niobium ruthenium (1/1/2)

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
NM
Formation Energy / Atom
-0.647 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
8.96 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105524 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 307.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.009 66.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.009 54.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 38.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.010 307.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.014 163.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 54.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 38.5
CdS (mp-672) <0 0 1> <1 1 1> 0.020 200.0
C (mp-66) <1 1 1> <1 1 1> 0.022 66.7
C (mp-66) <1 1 0> <1 1 0> 0.022 54.4
BN (mp-984) <0 0 1> <1 1 1> 0.024 266.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.024 346.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.028 66.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.028 54.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.029 38.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.035 66.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.049 66.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.049 54.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.050 38.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.051 66.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.052 66.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.056 154.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.063 307.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.064 307.9
Mg (mp-153) <0 0 1> <1 0 0> 0.064 307.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.066 66.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.066 54.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.067 38.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.067 66.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.068 54.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.068 38.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.072 307.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.093 192.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.116 200.0
AlN (mp-661) <0 0 1> <1 0 0> 0.119 269.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.120 163.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.124 115.5
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.142 192.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.144 200.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.148 217.8
Al (mp-134) <1 1 1> <1 1 1> 0.156 200.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.156 200.0
Cu (mp-30) <1 0 0> <1 1 0> 0.157 272.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.160 307.9
Ag (mp-124) <1 1 1> <1 1 1> 0.174 266.7
Ag (mp-124) <1 1 0> <1 1 0> 0.175 217.8
Ag (mp-124) <1 0 0> <1 0 0> 0.176 154.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.178 192.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.181 154.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
395 148 148 0 0 0
148 395 148 0 0 0
148 148 395 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.9 0 0 0
-0.9 3.2 -0.9 0 0 0
-0.9 -0.9 3.2 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
117 GPa
Bulk Modulus KV
231 GPa
Shear Modulus GR
117 GPa
Bulk Modulus KR
231 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
231 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2InCo (mp-22276) 0.0000 0.221 3
Mn2AlV (mp-10895) 0.0000 0.000 3
LuNi2Sn (mp-11492) 0.0000 0.018 3
Li2CuSb (mp-15988) 0.0000 0.000 3
ScInCu2 (mp-21067) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
NaIn (mp-20628) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.025 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.022 1
He (mp-23158) 0.0000 0.000 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.546 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Al Ru_pv
Final Energy/Atom
-8.7459 eV
Corrected Energy
-34.9834 eV
Uncorrected energy = -34.9834 eV Corrected energy = -34.9834 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105524
Submitted by
User remarks:
  • Aluminium niobium ruthenium (1/1/2)

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)