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-0.500 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. |
Density4.75 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 199.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 279.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 213.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 145.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 168.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 197.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 199.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 254.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 273.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 159.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 189.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 168.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 119.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 186.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 159.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 273.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 119.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 273.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 273.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 240.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 315.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 263.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 273.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 273.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 147.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 159.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 273.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 213.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 315.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 231.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 218.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 312.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 213.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 231.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 37 | 31 | 0 | 0 | 0 |
37 | 103 | 31 | 0 | 0 | 0 |
31 | 31 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | -3.3 | -2.7 | 0 | 0 | 0 |
-3.3 | 11.7 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 12.2 | 0 | 0 | 0 |
0 | 0 | 0 | 34.7 | 0 | 0 |
0 | 0 | 0 | 0 | 34.7 | 0 |
0 | 0 | 0 | 0 | 0 | 30.1 |
Shear Modulus GV32 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHgAs (mp-7420) | 0.0063 | 0.000 | 3 |
BaAsPd (mp-9744) | 0.0323 | 0.000 | 3 |
BaZnSi (mp-31147) | 0.0396 | 0.000 | 3 |
SrAlSi (mp-3698) | 0.0249 | 0.000 | 3 |
SrAlGe (mp-13311) | 0.0255 | 0.000 | 3 |
B2Mo (mp-960) | 0.0083 | 0.156 | 2 |
HfB2 (mp-1994) | 0.0083 | 0.000 | 2 |
ZrB2 (mp-1472) | 0.0341 | 0.000 | 2 |
B2W (mp-10144) | 0.0527 | 0.258 | 2 |
ScB2 (mp-2252) | 0.0594 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ga_d |
Final Energy/Atom-3.0820 eV |
Corrected Energy-9.2461 eV
Uncorrected energy = -9.2461 eV
Corrected energy = -9.2461 eV
|
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)