Final Magnetic Moment5.970 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 / Atom-2.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Li4Mn5O12 + SiO2 |
Band Gap0.889 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 125.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 86.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 83.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 250.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 129.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 129.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 83.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 250.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 302.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 117.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 83.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 71.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 214.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 167.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 345.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 302.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 302.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 214.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 250.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 259.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 259.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 71.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 302.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 216.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 302.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 345.8 |
Al (mp-134) | <1 1 1> | <1 0 1> | 250.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 137.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 83.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 129.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 216.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 144.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 234.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 345.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 345.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 71.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 302.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 216.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 216.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 285.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 285.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 259.3 |
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 |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.5882 | 0.112 | 3 |
Na2Cr2O5 (mp-1099683) | 0.6129 | 0.187 | 3 |
Na2Mo2O5 (mp-1099875) | 0.6072 | 0.131 | 3 |
MnSi2O5 (mp-19351) | 0.5851 | 0.103 | 3 |
In2PO5 (mp-31232) | 0.5794 | 0.000 | 3 |
Li2Fe2Si2O9 (mp-762775) | 0.1946 | 0.468 | 4 |
Li2Cr2Si2O9 (mp-762523) | 0.2226 | 0.155 | 4 |
Li2V2Si2O9 (mp-767492) | 0.3550 | 0.036 | 4 |
LiAl(SiO3)2 (mp-542874) | 0.4622 | 0.037 | 4 |
Na2Ti2Si2O9 (mp-5996) | 0.4553 | 0.000 | 4 |
MoO2 (mvc-6944) | 0.7398 | 0.281 | 2 |
NaAlPO4F (mp-8678) | 0.6118 | 0.002 | 5 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.5795 | 0.158 | 5 |
CaAlSiO4F (mp-6873) | 0.6147 | 0.029 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.5764 | 0.259 | 5 |
Na2TiFe5(Si3O10)2 (mp-566861) | 0.5491 | 0.282 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.5455 | 0.000 | 6 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.5426 | 0.008 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.5344 | 0.006 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.5130 | 0.000 | 6 |
Ca3TiAl2Si3O13F2 (mp-43114) | 0.5577 | 0.021 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7197 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.0068 eV |
Corrected Energy-459.1368 eV
-459.1368 eV = -420.4076 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 13.4468 eV (MP Advanced 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)