Final Magnetic Moment0.101 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-2.151 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density5.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeS2 |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 1> | 105.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 92.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 131.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 278.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 281.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 234.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 218.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 211.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 216.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 306.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 281.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 175.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 247.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 140.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 140.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 105.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 281.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 70.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 150.0 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 105.5 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 246.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 218.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 281.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 250.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 133.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 246.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 250.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 92.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdScSi (mp-22480) | 0.2218 | 0.000 | 3 |
SmScSi (mp-1077049) | 0.2242 | 0.019 | 3 |
CeScGe (mp-16275) | 0.2273 | 0.065 | 3 |
GdScGe (mp-4796) | 0.2287 | 0.000 | 3 |
CeScSi (mp-910150) | 0.2210 | 0.068 | 3 |
UTe2 (mp-21335) | 0.2905 | 0.000 | 2 |
PuS2 (mp-639690) | 0.2359 | 0.000 | 2 |
NpTe2 (mp-1018829) | 0.2990 | 0.000 | 2 |
GdO2 (mp-21149) | 0.1438 | 0.145 | 2 |
CeSe2 (mp-1018665) | 0.2409 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce S |
Final Energy/Atom-6.4437 eV |
Corrected Energy-41.3161 eV
-41.3161 eV = -38.6623 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)