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-0.219 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. |
Density6.63 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/mcm [140] |
Hall-I 4 2c |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 231.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 332.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 332.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 231.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 284.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 94.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 115.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 332.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 266.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 332.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 332.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 115.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 332.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.5 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 231.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 332.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 231.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 189.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 266.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 231.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 66.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 332.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 332.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 231.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 332.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 199.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 115.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 133.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 189.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 284.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 332.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 332.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 332.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 284.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 231.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 133.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 332.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaFe9Si4 (mp-662529) | 0.1967 | 0.020 | 3 |
CeGa4Co9 (mp-1006277) | 0.2261 | 0.031 | 3 |
BaCu9Si4 (mp-11143) | 0.0690 | 0.000 | 3 |
SrCu9Ge4 (mp-11144) | 0.2366 | 0.000 | 3 |
BaCu9Ge4 (mp-11145) | 0.2351 | 0.000 | 3 |
NaZn13 (mp-950) | 0.3563 | 0.000 | 2 |
KZn13 (mp-784) | 0.3493 | 0.000 | 2 |
LaCo13 (mp-30559) | 0.3383 | 0.000 | 2 |
RbZn13 (mp-2504) | 0.3426 | 0.000 | 2 |
BaZn13 (mp-672225) | 0.3463 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Cu_pv Si |
Final Energy/Atom-4.5247 eV |
Corrected Energy-126.6907 eV
-126.6907 eV = -126.6907 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)