Final Magnetic Moment0.052 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-2.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.052 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 [1] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 208.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 261.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 194.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 104.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 313.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 194.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 313.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 261.1 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 198.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 261.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 313.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 313.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 156.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 208.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 313.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 313.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 313.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 156.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 313.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 261.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 313.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 156.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 261.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 208.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 156.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 313.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 313.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 156.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 208.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 198.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 156.7 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 313.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 208.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 261.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 261.1 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 191.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 208.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 208.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 156.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 313.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 261.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 261.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 156.7 |
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 |
---|---|---|---|
Mg9(In13S24)2 (mp-685878) | 0.2208 | 0.000 | 3 |
Mg11(Fe15O28)2 (mp-705780) | 0.3590 | 0.070 | 3 |
Li10Mg7Cl24 (mp-530738) | 0.2218 | 0.020 | 3 |
Li4Mn3Cl10 (mp-531376) | 0.2403 | 0.004 | 3 |
Li14Ti21O48 (mp-530600) | 0.3748 | 0.006 | 3 |
Li3Mn5Cr3O16 (mp-775496) | 0.4957 | 0.005 | 4 |
Li4Co3Sb5O16 (mp-770677) | 0.5119 | 0.057 | 4 |
Li4Fe3Sb5O16 (mp-769870) | 0.5227 | 0.047 | 4 |
Li4Ni3Sb5O16 (mp-774248) | 0.5171 | 0.081 | 4 |
Li7Mn10Cr6O32 (mp-769505) | 0.4578 | 0.004 | 4 |
Al2S3 (mp-684638) | 0.3077 | 0.005 | 2 |
Al2Se3 (mp-685120) | 0.3165 | 0.028 | 2 |
Co23O32 (mp-705564) | 0.3775 | 0.000 | 2 |
Co29O40 (mp-705563) | 0.3816 | 0.095 | 2 |
In2S3 (mp-22216) | 0.3114 | 0.000 | 2 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.4977 | 0.101 | 5 |
Li4Mn2Nb3Cr3O16 (mp-868139) | 0.5189 | 0.092 | 5 |
Li4Mn2V3Sb3O16 (mp-765741) | 0.5213 | 0.031 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.5174 | 0.107 | 5 |
Li4Fe3Co2Sb3O16 (mp-776141) | 0.5208 | 0.094 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Y_sv Zr_sv S |
Final Energy/Atom-6.5570 eV |
Corrected Energy-381.8655 eV
-381.8655 eV = -360.6348 eV (uncorrected energy) - 21.2307 eV (MP Anion Correction)
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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)