Final Magnetic Moment7.652 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 / Atom0.000 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. |
Density8.00 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 80.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 105.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 190.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 190.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 34.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 153.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 126.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 268.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 153.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 275.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 149.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 190.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 190.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 268.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 288.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 63.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 109.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 264.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 80.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 217.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 153.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 264.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 148.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 253.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 148.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 153.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 73.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 22 | 20 | 0 | 0 | 0 |
22 | 67 | 20 | 0 | 0 | 0 |
20 | 20 | 80 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.3 | -4.8 | -3.1 | 0 | 0 | 0 |
-4.8 | 17.3 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 44.4 | 0 | 0 |
0 | 0 | 0 | 0 | 44.4 | 0 |
0 | 0 | 0 | 0 | 0 | 44.2 |
Shear Modulus GV24 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.24 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -14.079 | 33.687 | 1.873 | 2.000 | |||
pack_evans_james | -14.079 | 33.687 | 0.208 | 2.003 | |||
vinet | -14.079 | 33.680 | 1.886 | 3.034 | |||
tait | -14.079 | 33.672 | 0.211 | 4.080 | |||
birch_euler | -14.079 | 33.678 | 0.237 | -0.955 | |||
pourier_tarantola | -14.079 | 33.680 | 0.035 | 1.021 | |||
birch_lagrange | -14.081 | 33.679 | 0.125 | 4.906 | |||
murnaghan | -14.079 | 33.702 | 0.205 | 1.941 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2669 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1745 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3985 | 0.193 | 4 |
HfZr (mp-983459) | 0.0015 | 0.002 | 2 |
SmGd3 (mp-1005761) | 0.0084 | 0.003 | 2 |
TbZr (mp-978918) | 0.0015 | 0.119 | 2 |
Ir3W (mp-30745) | 0.0047 | 0.000 | 2 |
MoIr3 (mp-11482) | 0.0121 | 0.000 | 2 |
Xe (mp-570510) | 0.0031 | 0.000 | 1 |
Tc (mp-113) | 0.0119 | 0.000 | 1 |
Li (mp-10173) | 0.0075 | 0.003 | 1 |
Gd (mp-910209) | 0.0015 | 0.000 | 1 |
Zr (mp-131) | 0.0002 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd |
Final Energy/Atom-14.0761 eV |
Corrected Energy-28.1522 eV
-28.1522 eV = -28.1522 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)