material

Al2Ru

ID:

mp-10910

DOI:

10.17188/1187454


Tags: Aluminium ruthenium (2/1)

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
-0.720 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
6.10 g/cm3

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

Decomposes To
Stable
Band Gap
0.087 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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

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]
CdTe (mp-406) <1 1 0> <1 1 0> 0.011 248.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.019 248.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.025 165.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.040 248.0
InP (mp-20351) <1 0 0> <0 1 1> 0.046 283.5
Cu (mp-30) <1 1 0> <1 1 0> 0.050 165.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.051 165.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.054 305.6
TiO2 (mp-390) <1 1 1> <1 0 1> 0.059 161.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.061 305.6
CdS (mp-672) <1 1 0> <0 1 0> 0.064 251.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.080 165.3
CdS (mp-672) <1 0 1> <0 0 1> 0.085 229.2
AlN (mp-661) <1 0 1> <0 0 1> 0.090 267.4
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.094 248.0
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.104 293.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.112 161.7
BN (mp-984) <1 0 1> <1 0 0> 0.124 142.5
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.152 293.3
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.159 283.5
Mg (mp-153) <1 0 1> <0 1 0> 0.161 167.6
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.163 283.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.165 165.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.177 229.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.187 114.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.192 114.6
C (mp-66) <1 0 0> <0 1 0> 0.200 293.3
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.205 273.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.209 248.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.210 165.3
Ge (mp-32) <1 1 1> <0 0 1> 0.210 114.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.227 305.6
C (mp-66) <1 1 0> <1 1 0> 0.235 165.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.241 248.0
AlN (mp-661) <1 0 0> <0 1 0> 0.248 335.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.249 191.0
GaN (mp-804) <0 0 1> <0 0 1> 0.263 343.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.273 213.7
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.283 293.3
C (mp-48) <0 0 1> <0 0 1> 0.284 229.2
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.292 242.5
Au (mp-81) <1 0 0> <0 1 1> 0.299 283.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.299 165.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.305 267.4
PbS (mp-21276) <1 0 0> <0 1 1> 0.309 283.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.330 191.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.335 165.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.346 125.7
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.358 248.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.362 191.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
310 84 69 0 0 0
84 363 101 0 0 0
69 101 332 0 0 0
0 0 0 116 0 0
0 0 0 0 94 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.7 -0.5 0 0 0
-0.7 3.1 -0.8 0 0 0
-0.5 -0.8 3.4 0 0 0
0 0 0 8.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 14.3
Shear Modulus GV
106 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Al Ru_pv
Final Energy/Atom
-6.3075 eV
Corrected Energy
-37.8448 eV
-37.8448 eV = -37.8448 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58156

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)