material

Al2CoRu

ID:

mp-862695

DOI:

10.17188/1309536


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
-0.647 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
6.98 g/cm3

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

Decomposes To
AlCo + AlRu
Band Gap
0.015 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 173.1
Ag (mp-124) <1 0 0> <1 0 0> 0.000 34.6
Ag (mp-124) <1 1 0> <1 1 0> 0.000 49.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 60.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 239.9
Al (mp-134) <1 0 0> <1 0 0> 0.001 277.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 146.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 277.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.007 173.1
GaTe (mp-542812) <1 0 0> <1 1 1> 0.008 179.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 311.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.013 173.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.018 311.6
Au (mp-81) <1 0 0> <1 0 0> 0.022 34.6
Au (mp-81) <1 1 0> <1 1 0> 0.023 49.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.037 138.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.044 311.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.046 277.0
Cu (mp-30) <1 1 0> <1 1 0> 0.048 146.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.053 239.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.053 239.9
GaN (mp-804) <0 0 1> <1 1 1> 0.063 239.9
Au (mp-81) <1 1 1> <1 0 0> 0.065 242.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.070 311.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.072 311.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.092 342.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.094 293.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.096 173.1
Mg (mp-153) <1 0 1> <1 0 0> 0.097 207.7
AlN (mp-661) <0 0 1> <1 1 1> 0.101 60.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.102 179.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.107 277.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.111 179.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.114 277.0
GaN (mp-804) <1 0 1> <1 0 0> 0.116 207.7
Mg (mp-153) <0 0 1> <1 1 1> 0.129 239.9
Ag (mp-124) <1 1 1> <1 0 0> 0.134 242.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.136 138.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.145 239.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.160 311.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.160 179.9
GaTe (mp-542812) <0 0 1> <1 1 1> 0.167 299.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.174 342.8
GaN (mp-804) <1 1 1> <1 0 0> 0.176 277.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.194 277.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.197 346.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.198 60.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.207 173.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.213 146.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.219 293.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
320 122 122 0 0 0
122 320 122 0 0 0
122 122 320 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 -1.1 -1.1 0 0 0
-1.1 4 -1.1 0 0 0
-1.1 -1.1 4 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
112 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Al Co Ru_pv
Final Energy/Atom
-6.6149 eV
Corrected Energy
-26.4597 eV
-26.4597 eV = -26.4597 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)