Final Magnetic Moment9.000 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-2.383 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + MnO2 + MnCO3 + CO2 + Li3PO4 |
Band Gap0.000 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/m [11] |
Hall-P 2yb |
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 0 1> | 273.9 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 237.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 195.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 325.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 164.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 82.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 175.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 325.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 164.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 245.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 328.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 325.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 273.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 82.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 325.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 164.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 263.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 328.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 273.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 203.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 130.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 175.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 263.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 328.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 273.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 273.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 260.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 273.9 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 257.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 246.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 273.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 273.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 195.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 65.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 219.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 175.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 195.2 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 87.9 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 175.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 257.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 219.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 164.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 219.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 260.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 325.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Ca(BO2)5 (mp-542719) | 0.6963 | 0.000 | 4 |
Li3B5(HO5)2 (mp-707105) | 0.7293 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6828 | 0.001 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7293 | 0.086 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6959 | 0.062 | 4 |
Li5Mn2P2(CO7)2 (mp-770319) | 0.1028 | 0.045 | 5 |
Li5Mn2P2(CO7)2 (mp-770318) | 0.2120 | 0.046 | 5 |
Li5Mn2P2(CO7)2 (mp-770317) | 0.1224 | 0.046 | 5 |
Li5Mn2P2(CO7)2 (mp-770310) | 0.1956 | 0.042 | 5 |
Li5Mn2P2(CO7)2 (mp-770157) | 0.1864 | 0.044 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.3193 | 0.060 | 6 |
Li12MnCo3P4(CO7)4 (mp-767749) | 0.3279 | 0.045 | 6 |
Li12VCr3P4(CO7)4 (mp-767735) | 0.3312 | 0.078 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.3249 | 0.050 | 6 |
Li6VCrP2(CO7)2 (mp-767288) | 0.3248 | 0.078 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P C O |
Final Energy/Atom-6.9047 eV |
Corrected Energy-371.6241 eV
-371.6241 eV = -345.2366 eV (uncorrected energy) - 19.6641 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)