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-1.728 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaSm2Se3 |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 348.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 148.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 181.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 248.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 298.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 198.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 181.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 272.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 348.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 248.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 298.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 104.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 248.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 348.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 103.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 181.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 248.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 116.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 348.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 298.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 348.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 232.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 348.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 272.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 49.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 209.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 248.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 103.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 149.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 209.8 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 207.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 348.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 209.8 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 99.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 248.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 272.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 181.5 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 248.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 157.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 348.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 298.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 182.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 248.6 |
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 |
---|---|---|---|
LiMn9Se10 (mp-676780) | 0.0286 | 0.000 | 3 |
Zn3Ni7O10 (mp-768016) | 0.0399 | 0.147 | 3 |
ZnNi9O10 (mp-765797) | 0.0394 | 0.098 | 3 |
ZnNi9O10 (mvc-16423) | 0.0368 | 0.047 | 3 |
LiErSe2 (mp-15797) | 0.0417 | 0.000 | 3 |
Mg30NiCO32 (mp-1098942) | 0.0408 | 0.176 | 4 |
Mg30NiCO32 (mp-1098940) | 0.0411 | 0.215 | 4 |
Mg30BCO32 (mp-1038423) | 0.0437 | 0.282 | 4 |
Mg30NiCO32 (mp-1036764) | 0.0438 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.0434 | 0.163 | 4 |
NiO (mp-715434) | 0.0499 | 0.000 | 2 |
MnS (mp-850034) | 0.0447 | 0.000 | 2 |
CoO (mp-715442) | 0.0499 | 0.037 | 2 |
KC (mp-1064300) | 0.0501 | 2.335 | 2 |
MnO (mp-714882) | 0.0515 | 0.000 | 2 |
Se (mp-7755) | 0.1399 | 0.181 | 1 |
K (mp-998881) | 0.1370 | 0.120 | 1 |
Te (mp-10654) | 0.1263 | 0.047 | 1 |
S (mp-10869) | 0.1391 | 0.626 | 1 |
P (mp-53) | 0.1356 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sm_3 Se |
Final Energy/Atom-5.2671 eV |
Corrected Energy-63.2049 eV
-63.2049 eV = -63.2049 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)