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-1.654 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmSe2 + Sm2Se3 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.9 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 276.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 230.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 319.2 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 230.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 250.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 276.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 230.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 255.4 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 257.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 159.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 319.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.3 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 110.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 103.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 319.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 276.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 319.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 84.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 230.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 239.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 252.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 252.9 |
MgO (mp-1265) | <1 1 0> | <1 -1 1> | 128.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 250.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 252.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 319.2 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 206.3 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 140.2 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 252.9 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 252.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 250.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 319.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 319.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 252.9 |
PbSe (mp-2201) | <1 1 0> | <0 1 -1> | 276.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 319.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 239.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 159.6 |
LaF3 (mp-905) | <0 0 1> | <1 -1 0> | 220.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 241.3 |
PbS (mp-21276) | <1 1 0> | <1 -1 1> | 257.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 239.4 |
InP (mp-20351) | <1 1 0> | <1 -1 1> | 257.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 319.2 |
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 |
---|---|---|---|
BaThTe4 (mp-1095218) | 0.4917 | 0.009 | 3 |
Ba3ThSe7 (mp-1095255) | 0.5378 | 0.000 | 3 |
BaUTe4 (mp-1095338) | 0.5838 | 0.079 | 3 |
Ce10Te19 (mp-645273) | 0.7062 | 0.166 | 2 |
Nd10Se19 (mp-673692) | 0.3603 | 0.018 | 2 |
Pr10Se19 (mp-14613) | 0.7246 | 0.000 | 2 |
Nd10Se19 (mp-14650) | 0.7199 | 0.000 | 2 |
Sm10Se19 (mp-29832) | 0.7146 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Se |
Final Energy/Atom-5.5865 eV |
Corrected Energy-156.4213 eV
-156.4213 eV = -156.4213 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)