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-1.343 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.260 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap0.125 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 101.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 245.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 332.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 231.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 231.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 57.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 245.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 216.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 303.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 289.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 303.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 216.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 187.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 303.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 313.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 318.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 115.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 187.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 187.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 216.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 216.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 303.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 361.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 332.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 130.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 313.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 260.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 231.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 216.8 |
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 |
---|---|---|---|
BaCa2I6 (mp-753716) | 0.6833 | 0.097 | 3 |
BaZrP2 (mp-1096801) | 0.5852 | 0.310 | 3 |
SrCaI4 (mp-755061) | 0.6971 | 0.062 | 3 |
Mo3(Se2S)2 (mp-1025819) | 0.6977 | 0.012 | 3 |
NaSnP (mp-29529) | 0.6787 | 0.000 | 3 |
MoWSe3S (mp-1030535) | 0.7016 | 0.113 | 4 |
MoWSe3S (mp-1028857) | 0.7013 | 0.112 | 4 |
Mo2W(Se2S)2 (mp-1025841) | 0.7015 | 0.095 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.7015 | 0.056 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.6992 | 0.073 | 4 |
CeSe2 (mp-1098706) | 0.0533 | 0.259 | 2 |
NbO2 (mp-25214) | 0.4455 | 0.283 | 2 |
CeSe2 (mp-1080263) | 0.1125 | 0.258 | 2 |
CeSe2 (mp-1080309) | 0.2420 | 0.257 | 2 |
CeSe2 (mp-1080325) | 0.1818 | 0.255 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.6511 eV |
Corrected Energy-16.9534 eV
-16.9534 eV = -16.9534 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)