Final Magnetic Moment4.000 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-2.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn7SiO12 + Li2Si2O5 |
Band Gap0.991 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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> | <1 1 1> | 238.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 283.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 173.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 57.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 220.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 272.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 329.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 125.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 217.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 220.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 238.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 346.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 251.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 272.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 177.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 238.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 238.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 220.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 289.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 310.8 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 158.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 251.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 238.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 251.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 65.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 197.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 266.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 266.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 217.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 125.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 289.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 355.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 251.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 231.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 263.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 251.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 283.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 197.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 94.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 65.8 |
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 |
---|---|---|---|
LiAg2F4 (mp-752878) | 0.2892 | 0.047 | 3 |
Cr(AgO2)2 (mp-557056) | 0.4494 | 0.023 | 3 |
CoGeO3 (mp-24885) | 0.5038 | 0.063 | 3 |
MgGeO3 (mp-4819) | 0.4901 | 0.000 | 3 |
Mn(AgO2)2 (mp-554049) | 0.3251 | 0.185 | 3 |
LiVSiO4 (mp-767049) | 0.2365 | 0.011 | 4 |
LiTiSiO4 (mp-753580) | 0.2966 | 0.086 | 4 |
LiCoSiO4 (mp-763500) | 0.2305 | 0.158 | 4 |
LiFeSiO4 (mp-861542) | 0.2228 | 0.181 | 4 |
LiFePO4 (mp-850917) | 0.3180 | 0.379 | 4 |
Fe21O32 (mp-698578) | 0.7353 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.7064 | 0.079 | 2 |
Fe5O8 (mp-543082) | 0.6790 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.6099 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6070 | 0.000 | 2 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.5824 | 0.219 | 5 |
SrLi4Ca(SiO4)2 (mp-555089) | 0.5726 | 0.000 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.5937 | 0.259 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.4669 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.5435 | 0.007 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6360 | 0.008 | 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-7.1728 eV |
Corrected Energy-218.7979 eV
-218.7979 eV = -200.8379 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 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)