Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.530 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 eVThe 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2Al3Ru + Sc11Ru4 + ScRu |
Band Gap0.000 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 75.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 307.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 307.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 246.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 261.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 174.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 226.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 348.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 217.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 304.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 304.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 246.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 348.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 174.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 226.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 217.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 348.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 217.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 217.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 184.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 246.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 217.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 75.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 307.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 226.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 304.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 246.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 348.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 217.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 246.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 226.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 301.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 184.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 246.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 75.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 301.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 226.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 130.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 184.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 61.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
139 | 97 | 97 | 0 | 0 | 0 |
97 | 139 | 97 | 0 | 0 | 0 |
97 | 97 | 139 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.6 | -6.8 | -6.8 | 0 | 0 | 0 |
-6.8 | 16.6 | -6.8 | 0 | 0 | 0 |
-6.8 | -6.8 | 16.6 | 0 | 0 | 0 |
0 | 0 | 0 | 18.7 | 0 | 0 |
0 | 0 | 0 | 0 | 18.7 | 0 |
0 | 0 | 0 | 0 | 0 | 18.7 |
Shear Modulus GV41 GPa |
Bulk Modulus KV111 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy1.09 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaGaAu2 (mp-862654) | 0.0000 | 0.050 | 3 |
NaSr2Tl (mp-865128) | 0.0000 | 0.005 | 3 |
TmNpRu2 (mp-865949) | 0.0000 | 0.016 | 3 |
LiY2Pt (mp-867121) | 0.0000 | 0.034 | 3 |
ThCdAu2 (mp-867353) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
GdF3 (mp-972965) | 0.0000 | 0.000 | 2 |
Li3Th (mp-977239) | 0.0000 | 0.416 | 2 |
In3Ga (mp-974309) | 0.0000 | 0.046 | 2 |
Ge3Sb (mp-976122) | 0.0000 | 0.334 | 2 |
V3Os (mp-866121) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Al Ru_pv |
Final Energy/Atom-6.9508 eV |
Corrected Energy-27.8034 eV
-27.8034 eV = -27.8034 eV (uncorrected energy)
|
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)