Final Magnetic Moment0.194 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 / Atom-0.745 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. |
Density6.66 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 MauguinI41md [109] |
HallI 4bw 2 |
Point Group4mm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 225.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 225.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 289.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 239.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 241.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 370.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 225.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 257.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 353.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 225.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 305.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 318.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 293.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 239.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 175.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 293.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 177.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 234.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 112.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 293.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 225.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmAlGe (mp-3077) | 0.0421 | 0.000 | 3 |
GdAlGe (mp-1025108) | 0.0508 | 0.071 | 3 |
CeSiNi (mp-20710) | 0.0194 | 0.000 | 3 |
SmAlSi (mp-12804) | 0.0431 | 0.000 | 3 |
CeSiPt (mp-1072580) | 0.0498 | 0.000 | 3 |
GdSi2 (mp-1076954) | 0.0465 | 0.000 | 2 |
ThSi2 (mp-2844) | 0.0473 | 0.000 | 2 |
PuSi2 (mp-21105) | 0.0534 | 0.590 | 2 |
SmSi2 (mp-13955) | 0.0445 | 0.000 | 2 |
PuSi2 (mp-1077579) | 0.0480 | 0.590 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si Ni_pv |
Final Energy/Atom-6.4575 eV |
Corrected Energy-38.6029 eV
Uncorrected energy = -38.7449 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -38.6029 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)