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 OrderingAFM |
Formation Energy / Atom-2.694 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Li2MnSiO4 + Mn2SiO4 |
Band Gap2.463 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 MauguinP21/c [14] |
Hall-P 2ybc |
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) | <0 0 1> | <0 1 0> | 237.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 223.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 142.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 237.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 88.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 264.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 189.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 142.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 237.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 88.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 223.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 189.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 74.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 297.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 187.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 264.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 297.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 264.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 176.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 142.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 88.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 94.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 47.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 176.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 223.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 114.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 264.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 237.1 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 264.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 88.3 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 237.1 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 237.1 |
Al (mp-134) | <1 0 0> | <0 1 1> | 264.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 297.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 142.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 142.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 94.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 264.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 74.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 284.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 331.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 331.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 264.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 142.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 223.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 142.2 |
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 |
---|---|---|---|
Ca5(Ga3O7)2 (mp-3080) | 0.5357 | 0.001 | 3 |
Na2V2O5 (mp-780306) | 0.5246 | 0.141 | 3 |
Na2Ti2O5 (mp-779729) | 0.5734 | 0.035 | 3 |
Sr3Ga4O9 (mp-30158) | 0.5748 | 0.000 | 3 |
CaAl2O4 (mp-2963) | 0.5623 | 0.001 | 3 |
Li2Cu2Si2O7 (mp-759054) | 0.2236 | 0.154 | 4 |
Li2Cr2Si2O7 (mp-762392) | 0.3120 | 0.098 | 4 |
Li2Co2Si2O7 (mp-763382) | 0.1830 | 0.047 | 4 |
Li2Fe2Si2O7 (mp-762613) | 0.3019 | 0.415 | 4 |
Li2Si2Ni2O7 (mp-767861) | 0.3677 | 0.071 | 4 |
Li6CoCu3(PO4)4 (mp-775260) | 0.5472 | 0.099 | 5 |
CaMn2Be3(SiO4)3 (mvc-16566) | 0.5932 | 0.000 | 5 |
CaBe3Co2(SiO4)3 (mvc-160) | 0.5933 | 0.120 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.5707 | 0.000 | 5 |
CaMn2Be3(SiO4)3 (mp-19548) | 0.5913 | 0.000 | 5 |
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-7.2589 eV |
Corrected Energy-410.5753 eV
-410.5753 eV = -377.4644 eV (uncorrected energy) - 19.6641 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)