Final Magnetic Moment0.003 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-0.333 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. |
Density9.94 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0> | 48.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 145.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 242.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 41.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 137.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 148.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 240.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 242.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 291.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 205.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 145.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 250.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 242.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 145.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 111.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 111.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 339.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 252.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 111.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 205.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 320.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 264.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 252.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 347.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 201.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 333.1 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 252.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
102 | 73 | 60 | 0 | 0 | 0 |
73 | 102 | 60 | 0 | 0 | 0 |
60 | 60 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.1 | -12.8 | -3.7 | 0 | 0 | 0 |
-12.8 | 21.1 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 10.8 | 0 | 0 | 0 |
0 | 0 | 0 | 30.7 | 0 | 0 |
0 | 0 | 0 | 0 | 30.7 | 0 |
0 | 0 | 0 | 0 | 0 | 16.5 |
Shear Modulus GV35 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy1.12 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.1966 | 0.286 | 3 |
TmAg2 (mp-30359) | 0.0246 | 0.000 | 2 |
ZrAu2 (mp-1018103) | 0.0347 | 0.000 | 2 |
ReSi2 (mp-12605) | 0.0270 | 0.109 | 2 |
DyAg2 (mp-2618) | 0.0424 | 0.000 | 2 |
HoAg2 (mp-2120) | 0.0223 | 0.000 | 2 |
Si (mp-1056579) | 0.2622 | 0.486 | 1 |
Sc (mp-601273) | 0.2345 | 0.128 | 1 |
Pa (mp-62) | 0.1230 | 0.027 | 1 |
Pr (mp-1056311) | 0.3419 | 0.086 | 1 |
Sn (mp-55) | 0.2329 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ag |
Final Energy/Atom-3.7438 eV |
Corrected Energy-11.2313 eV
-11.2313 eV = -11.2313 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)