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-2.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + Li3PO4 |
Band Gap3.734 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 224.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 224.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 276.6 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 159.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 125.5 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 309.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 331.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 273.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 239.3 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 232.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 165.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 170.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 313.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 239.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 313.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 239.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 331.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 331.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 273.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 146.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 251.0 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 152.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 251.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 251.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 268.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 188.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 188.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 269.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 313.7 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 275.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 276.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 307.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 273.5 |
BN (mp-984) | <1 1 0> | <1 -1 1> | 229.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 307.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 239.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 307.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 146.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 251.0 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 229.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 273.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 220.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 307.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 205.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 307.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 251.0 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 305.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 276.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.7465 | 0.026 | 3 |
Li4CO4 (mp-550474) | 0.6356 | 0.193 | 3 |
Na4CO4 (mp-552552) | 0.6636 | 0.232 | 3 |
NaLiCO3 (mp-559533) | 0.6171 | 0.000 | 4 |
NaLiCO3 (mp-561310) | 0.6680 | 0.009 | 4 |
LiCrPO4 (mp-585424) | 0.6681 | 0.020 | 4 |
NaLiCO3 (mp-557375) | 0.6053 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.5816 | 0.000 | 4 |
Li3NiPCO7 (mp-771602) | 0.4011 | 0.045 | 5 |
Li3CoPCO7 (mp-771592) | 0.2880 | 0.040 | 5 |
Li3FePCO7 (mp-761318) | 0.3335 | 0.041 | 5 |
Li3ZnPCO7 (mp-772753) | 0.3793 | 0.046 | 5 |
Li3MnPCO7 (mp-769708) | 0.3800 | 0.099 | 5 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.5875 | 0.056 | 6 |
NaLi2NiPCO7 (mp-764261) | 0.6052 | 0.025 | 6 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.5841 | 0.062 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.6103 | 0.046 | 6 |
Na3LiMnBPO7 (mp-763842) | 0.5882 | 0.077 | 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-6.8576 eV |
Corrected Energy-191.4925 eV
-191.4925 eV = -178.2988 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3617 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)