Final Magnetic Moment0.003 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-1.724 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density7.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm2AsSe |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 281.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 281.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 281.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 211.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 316.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 316.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 281.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 175.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 99.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 175.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 315.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 236.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 236.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 299.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 246.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 246.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 351.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 281.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 281.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 70.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 99.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 35.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 175.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 246.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 236.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 351.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 316.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 211.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 281.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 35.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 99.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 281.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 175.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 316.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 316.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiErSe2 (mp-35205) | 0.0471 | 0.019 | 3 |
LiErS2 (mp-35591) | 0.0474 | 0.010 | 3 |
TiNbN2 (mp-35869) | 0.0336 | 0.094 | 3 |
ScUS2 (mp-36052) | 0.0198 | 0.041 | 3 |
LiYS2 (mp-33363) | 0.0476 | 0.010 | 3 |
LiNiOF (mp-765410) | 0.0919 | 0.046 | 4 |
LiNi5O5F (mp-765891) | 0.0804 | 0.060 | 4 |
Li2NiOF2 (mp-765789) | 0.1060 | 0.038 | 4 |
LiNi2O2F (mp-765536) | 0.0733 | 0.052 | 4 |
LiNi3O3F (mp-765309) | 0.0840 | 0.070 | 4 |
CoO (mp-19079) | 0.1180 | 0.037 | 2 |
KC (mp-1057017) | 0.1240 | 2.337 | 2 |
KN (mp-1064647) | 0.1027 | 1.464 | 2 |
AgTe3 (mp-28246) | 0.1235 | 0.024 | 2 |
CsI (mp-1078801) | 0.0945 | 0.003 | 2 |
Hg (mp-982872) | 0.1980 | 0.020 | 1 |
Se (mp-7755) | 0.1914 | 0.181 | 1 |
K (mp-998881) | 0.2062 | 0.120 | 1 |
Te (mp-10654) | 0.1332 | 0.047 | 1 |
P (mp-53) | 0.2058 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 As Se |
Final Energy/Atom-6.1221 eV |
Corrected Energy-48.9767 eV
-48.9767 eV = -48.9767 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)