Final Magnetic Moment10.000 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-1.852 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density6.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2Se3 + Ce3Se4 + CaSe |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 187.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 187.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 187.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 187.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 159.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 187.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 159.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 159.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 187.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.0619 | 0.027 | 3 |
Ca(La2Se3)4 (mp-674712) | 0.0696 | 0.000 | 3 |
Ca(Pr2Se3)4 (mp-38347) | 0.0336 | 0.016 | 3 |
Ca(Nd2Se3)4 (mp-38586) | 0.0451 | 0.014 | 3 |
YbPr11Se16 (mp-531712) | 0.0412 | 0.016 | 3 |
Gd3Se4 (mp-672292) | 0.0730 | 0.011 | 2 |
Ti4As3 (mp-567082) | 0.0741 | 0.002 | 2 |
Np3Se4 (mp-570181) | 0.0729 | 0.034 | 2 |
Ce4Sb3 (mp-20680) | 0.0728 | 0.001 | 2 |
Sm3Se4 (mp-1344) | 0.0736 | 0.037 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ce Se |
Final Energy/Atom-6.2051 eV |
Corrected Energy-260.6154 eV
-260.6154 eV = -260.6154 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)