material

AlRu

ID:

mp-542569

DOI:

10.17188/1266581


Tags: Aluminium ruthenium (1/1) Ruthenium aluminide (1/1) Aluminum 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
-0.694 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
7.83 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 81.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 140.5
GaN (mp-804) <0 0 1> <1 1 1> 0.004 62.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 72.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.006 36.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.007 51.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.007 62.6
Ge (mp-32) <1 1 0> <1 1 0> 0.008 140.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 18.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.008 25.5
Al (mp-134) <1 0 0> <1 0 0> 0.011 81.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.020 140.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.037 81.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.039 115.0
AlN (mp-661) <0 0 1> <1 1 1> 0.040 109.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.048 140.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.049 189.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.058 72.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.060 102.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.063 281.0
AlN (mp-661) <1 0 1> <1 1 0> 0.065 89.4
Mg (mp-153) <1 1 0> <1 1 0> 0.101 115.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.111 72.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.114 51.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.118 189.7
C (mp-48) <0 0 1> <1 1 1> 0.122 15.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.127 171.6
CdS (mp-672) <1 1 0> <1 1 1> 0.140 250.3
C (mp-66) <1 1 1> <1 0 0> 0.166 198.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.172 189.7
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.173 242.7
ZnO (mp-2133) <1 0 0> <1 1 1> 0.186 156.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.192 162.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.195 62.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.197 62.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.216 204.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.217 81.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.222 81.3
Al (mp-134) <1 1 0> <1 1 0> 0.226 140.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.236 334.2
CdS (mp-672) <1 0 1> <1 0 0> 0.244 99.4
GaN (mp-804) <1 1 0> <1 1 0> 0.249 115.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.253 268.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.265 255.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.275 162.6
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.276 178.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.277 207.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.290 109.5
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.295 171.6
AlN (mp-661) <1 1 0> <1 1 1> 0.296 187.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
312 148 148 0 0 0
148 312 148 0 0 0
148 148 312 0 0 0
0 0 0 120 0 0
0 0 0 0 120 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.5 -1.5 0 0 0
-1.5 4.6 -1.5 0 0 0
-1.5 -1.5 4.6 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 8.3
Shear Modulus GV
105 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Ru_pv
Final Energy/Atom
-7.2010 eV
Corrected Energy
-14.4020 eV
-14.4020 eV = -14.4020 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609224
  • 58155
  • 609238
  • 106247

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)