material

Al2RuIr

ID:

mp-865989

DOI:

10.17188/1311160


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
Non-magnetic
Formation Energy / Atom
-0.873 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
10.58 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

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]
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 51.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 36.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.5
GaN (mp-804) <0 0 1> <1 1 1> 0.001 62.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.007 217.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.013 326.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.022 153.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.027 102.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.027 72.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.031 62.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.031 51.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.031 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.032 144.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.038 289.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.058 289.9
Cu (mp-30) <1 1 0> <1 1 0> 0.060 205.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.060 289.9
C (mp-48) <0 0 1> <1 0 0> 0.061 253.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.066 251.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.070 253.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.086 307.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.090 251.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.090 205.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.090 144.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.091 217.4
Ni (mp-23) <1 0 0> <1 1 0> 0.140 256.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.170 253.6
Al (mp-134) <1 1 1> <1 1 1> 0.189 251.0
Al (mp-134) <1 1 0> <1 1 0> 0.189 205.0
Al (mp-134) <1 0 0> <1 0 0> 0.189 144.9
ZnO (mp-2133) <1 0 0> <1 1 1> 0.197 313.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.247 153.7
Ag (mp-124) <1 0 0> <1 0 0> 0.258 289.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.291 326.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.329 253.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.362 289.9
Ni (mp-23) <1 1 1> <1 1 1> 0.399 62.8
Ni (mp-23) <1 1 0> <1 1 0> 0.399 51.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.446 253.6
C (mp-66) <1 0 0> <1 0 0> 0.461 326.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.463 362.3
InP (mp-20351) <1 1 1> <1 1 1> 0.474 62.8
InP (mp-20351) <1 1 0> <1 1 0> 0.474 51.2
InP (mp-20351) <1 0 0> <1 0 0> 0.475 36.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.516 181.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.543 153.7
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.626 313.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.633 289.9
Mg (mp-153) <1 0 0> <1 0 0> 0.638 181.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.640 289.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 135 135 0 0 0
135 388 135 0 0 0
135 135 388 0 0 0
0 0 0 124 0 0
0 0 0 0 124 0
0 0 0 0 0 124
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.8 -0.8 0 0 0
-0.8 3.1 -0.8 0 0 0
-0.8 -0.8 3.1 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Shear Modulus GV
125 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Al Ir Ru_pv
Final Energy/Atom
-7.2804 eV
Corrected Energy
-29.1215 eV
-29.1215 eV = -29.1215 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)