material

Sc2Al3Ru

ID:

mp-10911

DOI:

10.17188/1187455


Tags: Aluminium ruthenium scandium (3/1/2)

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
Unknown
Formation Energy / Atom
-0.651 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
4.33 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnO (mp-2133) <1 1 0> <1 0 0> 0.002 90.8
GaN (mp-804) <0 0 1> <0 0 1> 0.003 170.6
CdS (mp-672) <0 0 1> <0 0 1> 0.013 292.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.013 170.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.016 316.8
BN (mp-984) <0 0 1> <0 0 1> 0.030 170.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 292.4
Cu (mp-30) <1 1 1> <0 0 1> 0.034 292.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.035 309.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.036 170.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.047 181.6
Fe2O3 (mp-24972) <1 1 0> <1 1 1> 0.050 246.9
C (mp-48) <1 1 1> <1 0 0> 0.058 136.2
Ni (mp-23) <1 1 0> <1 1 0> 0.061 157.2
BN (mp-984) <1 0 1> <0 0 1> 0.062 219.3
Cu (mp-30) <1 1 0> <1 0 1> 0.064 257.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.093 292.4
Ge (mp-32) <1 1 1> <0 0 1> 0.094 170.6
Mg (mp-153) <1 1 0> <0 0 1> 0.105 146.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.108 341.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.111 97.5
SiC (mp-7631) <1 1 0> <0 0 1> 0.111 243.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.122 170.6
GaN (mp-804) <1 1 1> <1 1 1> 0.130 246.9
GaN (mp-804) <1 0 0> <1 0 0> 0.133 136.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.138 292.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.144 82.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.181 292.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.181 292.4
C (mp-66) <1 1 1> <0 0 1> 0.183 292.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.183 292.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.184 219.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.186 170.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.202 268.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.204 48.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.208 292.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.215 48.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.226 170.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.228 170.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.229 272.3
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.230 246.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.232 257.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.232 136.2
Mg (mp-153) <1 0 0> <1 0 0> 0.239 136.2
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.246 246.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.248 195.0
CdS (mp-672) <1 0 0> <1 0 0> 0.258 226.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.259 316.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.268 316.8
C (mp-66) <1 1 0> <1 0 1> 0.272 257.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 74 67 0 0 0
74 184 67 0 0 0
67 67 227 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.3 -1.4 0 0 0
-2.3 6.9 -1.4 0 0 0
-1.4 -1.4 5.2 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 18.2
Shear Modulus GV
68 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Ru_pv
Final Energy/Atom
-6.1792 eV
Corrected Energy
-74.1506 eV
-74.1506 eV = -74.1506 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58159

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)