Final Magnetic Moment0.606 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 / Atom0.553 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.553 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. |
Density1.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm + K |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 279.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 170.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 115.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 233.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 244.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 174.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 311.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 220.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 233.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 279.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 233.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 256.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 233.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 170.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 244.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 314.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 233.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 348.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 314.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 311.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 256.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 244.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 314.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 209.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 139.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 220.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 233.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 77.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 174.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 174.4 |
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 |
---|---|---|---|
Sm3I (mp-978798) | 0.0125 | 0.369 | 2 |
Li3Al (mp-975868) | 0.0465 | 0.052 | 2 |
Lu3Sn (mp-976357) | 0.0473 | 0.000 | 2 |
NbAl3 (mp-1842) | 0.0455 | 0.000 | 2 |
TiAl3 (mp-542915) | 0.0380 | 0.000 | 2 |
GaCo2Ni (mp-20551) | 0.5474 | 0.086 | 3 |
Na (mp-974920) | 0.6468 | 0.003 | 1 |
Rb (mp-975519) | 0.5213 | 0.003 | 1 |
Sn (mp-623511) | 0.6391 | 0.067 | 1 |
Tl (mp-151) | 0.6696 | 0.019 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sm_3 |
Final Energy/Atom-1.4512 eV |
Corrected Energy-5.8046 eV
-5.8046 eV = -5.8046 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)