material

AlCrRu2

ID:

mp-862781

DOI:

10.17188/1309614


Material Details

Final Magnetic Moment
1.052 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.358 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
8.73 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
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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.017 62.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.018 62.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.019 322.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.024 214.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.058 250.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.061 143.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.062 62.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.062 50.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.062 35.8
InP (mp-20351) <1 1 1> <1 1 1> 0.074 62.0
InP (mp-20351) <1 1 0> <1 1 0> 0.074 50.6
InP (mp-20351) <1 0 0> <1 0 0> 0.074 35.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.076 250.4
Mg (mp-153) <0 0 1> <1 1 1> 0.077 62.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.080 151.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.101 286.2
CdS (mp-672) <0 0 1> <1 1 1> 0.129 62.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.156 185.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.156 151.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.159 178.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.160 303.5
GaN (mp-804) <0 0 1> <1 1 1> 0.164 62.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.173 71.5
C (mp-48) <0 0 1> <1 0 0> 0.177 250.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.187 50.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.187 35.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.192 250.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.196 322.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.234 185.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.237 178.9
AlN (mp-661) <1 0 1> <1 1 0> 0.242 253.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.262 214.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.270 286.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.281 357.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.282 357.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.288 286.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.289 178.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.292 250.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.297 322.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.315 286.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.325 303.5
AlN (mp-661) <1 1 1> <1 1 0> 0.328 202.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.335 178.9
C (mp-66) <1 1 0> <1 1 0> 0.352 202.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.354 101.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.355 71.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.355 322.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.356 62.0
AlN (mp-661) <1 1 0> <1 1 0> 0.391 303.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.396 286.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
381 155 155 0 0 0
155 381 155 0 0 0
155 155 381 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
3.4 -1 -1 0 0 0
-1 3.4 -1 0 0 0
-1 -1 3.4 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
113 GPa
Bulk Modulus KV
231 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
231 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
231 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv Ru_pv
Final Energy/Atom
-8.3376 eV
Corrected Energy
-33.3505 eV
-33.3505 eV = -33.3505 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)