Final Magnetic Moment0.002 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-2.887 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3S3N + La2SO2 |
Band Gap1.426 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/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 193.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 322.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 206.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 322.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 258.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 169.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 322.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 169.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 138.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 169.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 275.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 169.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 64.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 322.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 254.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 193.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 193.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 322.5 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 -1> | 254.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 64.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 69.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 258.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 138.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 193.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 206.9 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 254.7 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 258.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 206.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 -1> | 254.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 275.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 258.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 193.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 258.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 138.0 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 206.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 193.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 64.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 258.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 84.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 275.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 138.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 138.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 138.0 |
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 |
---|---|---|---|
Na5(InTe3)2 (mp-505045) | 0.6020 | 0.000 | 3 |
Na8Ga2O7 (mp-27618) | 0.6023 | 0.000 | 3 |
Li2SiN2 (mp-684024) | 0.5652 | 0.000 | 3 |
Na7In3Se8 (mp-541689) | 0.5976 | 0.000 | 3 |
Na7Co3O8 (mp-776669) | 0.5698 | 0.053 | 3 |
NaCe4I7N2 (mp-646565) | 0.6972 | 0.000 | 4 |
Ag2Bi2S3Cl2 (mp-559071) | 0.6040 | 0.000 | 4 |
Nd6S4N3Cl (mp-561469) | 0.6973 | 0.028 | 4 |
SrLiGaN2 (mp-568385) | 0.5910 | 0.000 | 4 |
Sr3Li4La5O12 (mp-756936) | 0.6392 | 0.035 | 4 |
Mg5Si9 (mp-1075715) | 0.6938 | 0.197 | 2 |
Mg5Si9 (mp-1075741) | 0.6867 | 0.202 | 2 |
Mg5Si9 (mp-1075761) | 0.6757 | 0.198 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La S N O |
Final Energy/Atom-7.4713 eV |
Corrected Energy-187.4274 eV
-187.4274 eV = -179.3106 eV (uncorrected energy) - 8.1168 eV (MP Anion Correction)
|
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)