Final Magnetic Moment0.002 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-0.454 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. |
Density5.35 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 181.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 202.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 330.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 200.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 333.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 276.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 330.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 330.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 163.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 333.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 266.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 188.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 141.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 133.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 235.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 202.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 330.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 90.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 199.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 326.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 330.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 252.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 326.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 54.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 50.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 217.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 101.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 199.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 266.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 272.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 90.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U(CrSi)2 (mp-5284) | 0.1040 | 0.105 | 3 |
UGa3Ni (mp-31428) | 0.0907 | 0.125 | 3 |
La(AlGa)2 (mp-569696) | 0.0405 | 0.000 | 3 |
Np(CrSi)2 (mp-12085) | 0.0860 | 0.272 | 3 |
Pr(AlGa)2 (mp-570255) | 0.0878 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6117 | 0.000 | 4 |
RbCa(FeAs)4 (mp-1078332) | 0.7343 | 0.010 | 4 |
KIn4 (mp-22481) | 0.0086 | 0.000 | 2 |
EuAl4 (mp-990191) | 0.0254 | 0.000 | 2 |
EuAl4 (mp-582799) | 0.1376 | 0.000 | 2 |
PrAl4 (mp-2336) | 0.1211 | 0.037 | 2 |
CaAl4 (mp-1749) | 0.0381 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Al Zn |
Final Energy/Atom-3.4437 eV |
Corrected Energy-17.2186 eV
-17.2186 eV = -17.2186 eV (uncorrected energy)
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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)