Final Magnetic Moment0.448 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.413 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | <0 0 1> | 107.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 313.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 208.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 178.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 313.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 148.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 327.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 249.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 313.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 119.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 278.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 148.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 249.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 325.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 267.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 178.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 178.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 249.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 206.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 188.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 327.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 249.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 62.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 208.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 313.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 327.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 313.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 325.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 249.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 297.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 313.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 237.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 178.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 313.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 267.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 249.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 278.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 297.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 208.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 142.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 139.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 33 | 35 | 0 | 0 | 0 |
33 | 99 | 35 | 0 | 0 | 0 |
35 | 35 | 157 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -3.3 | -1.9 | 0 | 0 | 0 |
-3.3 | 11.8 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 7.2 | 0 | 0 | 0 |
0 | 0 | 0 | 13.7 | 0 | 0 |
0 | 0 | 0 | 0 | 13.7 | 0 |
0 | 0 | 0 | 0 | 0 | 30.3 |
Shear Modulus GV53 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH61 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.4438 | 0.228 | 3 |
CeGa3 (mp-862696) | 0.0633 | 0.000 | 2 |
PmGa3 (mp-863682) | 0.0371 | 0.000 | 2 |
ThGa3 (mp-865450) | 0.0871 | 0.000 | 2 |
SmGa3 (mp-867143) | 0.0225 | 0.000 | 2 |
SmAl3 (mp-867870) | 0.0586 | 0.000 | 2 |
Mn (mp-542909) | 0.6876 | 0.053 | 1 |
W (mp-1065340) | 0.6819 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Al |
Final Energy/Atom-4.7055 eV |
Corrected Energy-37.6444 eV
-37.6444 eV = -37.6444 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)