material

Al6Ru

ID:

mp-16529

DOI:

10.17188/1191980


Tags: Aluminium ruthenium (6/1)

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
-0.332 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
3.93 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
Cmcm [63]
Hall
-C 2c 2
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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 271.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.039 196.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.039 196.8
C (mp-48) <0 0 1> <0 0 1> 0.039 147.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.045 196.8
BN (mp-984) <1 1 1> <0 1 1> 0.045 308.2
AlN (mp-661) <1 1 0> <1 1 0> 0.045 270.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.050 196.8
Al (mp-134) <1 1 1> <0 0 1> 0.050 196.8
Al (mp-134) <1 1 0> <0 1 1> 0.060 231.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.061 167.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.065 251.4
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.072 231.2
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.079 251.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.082 196.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.085 296.5
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.086 237.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.089 296.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.095 196.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.108 196.8
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.109 251.4
BN (mp-984) <0 0 1> <1 0 0> 0.112 203.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.119 270.2
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.120 251.4
C (mp-66) <1 1 1> <0 0 1> 0.124 196.8
CdS (mp-672) <0 0 1> <0 0 1> 0.127 196.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.134 251.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.136 270.2
ZnO (mp-2133) <1 1 1> <1 0 1> 0.136 251.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.137 246.1
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.154 59.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.158 246.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.177 177.9
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.185 271.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.186 147.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.186 246.1
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.202 231.2
CsI (mp-614603) <1 0 0> <1 0 1> 0.206 251.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.211 246.1
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.226 59.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.231 270.2
Ni (mp-23) <1 1 0> <0 0 1> 0.232 246.1
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.233 237.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.234 135.6
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.250 251.4
GaSe (mp-1943) <1 1 0> <0 1 0> 0.255 118.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.260 270.2
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.260 296.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.266 196.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.286 203.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 69 54 0 0 0
69 171 73 0 0 0
54 73 199 0 0 0
0 0 0 51 0 0
0 0 0 0 72 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.6 -0.7 0 0 0
-1.6 7.5 -2.3 0 0 0
-0.7 -2.3 6 0 0 0
0 0 0 19.5 0 0
0 0 0 0 13.9 0
0 0 0 0 0 27.6
Shear Modulus GV
60 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Al Ru_pv
Final Energy/Atom
-4.8679 eV
Corrected Energy
-68.1508 eV
-68.1508 eV = -68.1508 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58157

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)