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 OrderingNM |
Formation Energy / Atom-2.523 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Li4Mn5O12 + Li3B7O12 + O2 |
Band Gap1.455 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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> | 169.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 235.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 266.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 309.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 266.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 243.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 266.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 154.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 266.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 77.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 232.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 243.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 235.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 266.5 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 235.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 235.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 144.2 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 235.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 117.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 266.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 232.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 309.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 154.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 309.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 121.7 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 266.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 144.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 177.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 144.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 232.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 266.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 144.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 232.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 150.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 232.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 77.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 232.2 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 154.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 121.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 266.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 88.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 266.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 154.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 232.2 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 77.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 154.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 309.6 |
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 |
---|---|---|---|
Na3B7O12 (mp-31073) | 0.5010 | 0.000 | 3 |
Na2B4O7 (mp-17941) | 0.4978 | 0.000 | 3 |
LiB3O5 (mp-3660) | 0.5782 | 0.009 | 3 |
Na2B4O7 (mp-557423) | 0.5599 | 0.002 | 3 |
Li3B7O12 (mp-16828) | 0.5448 | 0.000 | 3 |
KLiB4O7 (mp-6648) | 0.3660 | 0.000 | 4 |
Li3MnB8O15 (mp-777632) | 0.4128 | 0.144 | 4 |
Li3FeB8O15 (mp-777245) | 0.4178 | 0.150 | 4 |
Na3Zn(BO2)5 (mp-560158) | 0.4065 | 0.000 | 4 |
Li2Cr(BO2)5 (mp-772433) | 0.4048 | 0.122 | 4 |
Li3BePCO7 (mp-771341) | 0.6980 | 0.051 | 5 |
Li2MnCSO7 (mp-780526) | 0.6859 | 0.068 | 5 |
CsNa2Be6(BO3)5 (mp-866613) | 0.6779 | 0.001 | 5 |
Na2LiB5(PO7)2 (mp-1020146) | 0.6203 | 0.000 | 5 |
K2NaZn(BO2)5 (mp-1019787) | 0.7017 | 0.000 | 5 |
NaLiSiB3HO8 (mp-558267) | 0.7468 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B O |
Final Energy/Atom-7.2395 eV |
Corrected Energy-709.2775 eV
-709.2775 eV = -666.0350 eV (uncorrected energy) - 36.5191 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)