Final Magnetic Moment24.970 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-2.729 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Mn2SiO4 + SiO2 |
Band Gap2.170 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 363.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 145.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 247.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 109.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 274.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 274.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 290.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 193.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 269.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 322.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 322.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 274.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 269.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 258.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 326.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 181.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 145.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 247.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 323.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 193.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 193.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 109.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 269.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 290.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 109.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 258.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 72.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 269.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 254.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 258.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 222.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 193.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 215.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 274.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 109.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 193.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 161.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3(SiO4)2 (mp-850744) | 0.6266 | 0.104 | 3 |
SrSi7N10 (mp-570598) | 0.5279 | 0.011 | 3 |
BaGe7N10 (mp-1029679) | 0.6039 | 0.011 | 3 |
BaSi7N10 (mp-29703) | 0.6011 | 0.000 | 3 |
VCuO3 (mp-614005) | 0.5975 | 0.081 | 3 |
Li2Fe5Si5O16 (mp-767707) | 0.1393 | 0.275 | 4 |
Li2Si5Ni5O16 (mp-761373) | 0.2235 | 0.096 | 4 |
Li2FeSi3O8 (mp-767149) | 0.2864 | 0.075 | 4 |
Li2Si3NiO8 (mp-863897) | 0.3120 | 0.093 | 4 |
Li2MnSi3O8 (mp-761653) | 0.2652 | 0.076 | 4 |
Li3BePCO7 (mp-771341) | 0.5852 | 0.051 | 5 |
Li3TlPCO7 (mp-771334) | 0.7424 | 0.110 | 5 |
Na8Be3Si9(ClO12)2 (mp-40201) | 0.7425 | 0.037 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6146 | 0.003 | 5 |
LaAl2Si5N9O (mp-677482) | 0.7131 | 0.151 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6593 | 0.003 | 6 |
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-7.5965 eV |
Corrected Energy-232.3426 eV
-232.3426 eV = -212.7018 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.4043 eV (MP Advanced 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)