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-2.357 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + MnCO3 + MnO2 + CO2 + Li3PO4 |
Band Gap0.684 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 143.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 225.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 221.7 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 277.2 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 225.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 325.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 221.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 261.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 325.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 143.5 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 77.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 281.3 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 137.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 301.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 65.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 312.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 196.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 196.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 309.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 309.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 270.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 65.4 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 309.9 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 225.7 |
GaAs (mp-2534) | <1 1 1> | <1 -1 -1> | 225.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 334.9 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 0> | 274.7 |
Te2Mo (mp-602) | <1 1 1> | <0 1 -1> | 277.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 225.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 261.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 325.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 134.0 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 150.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.0 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 332.6 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 332.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 168.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 110.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 312.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 270.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 267.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 225.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 225.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 268.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 234.4 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 206.0 |
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 |
---|---|---|---|
Li3Fe3(BO3)4 (mp-767662) | 0.6351 | 0.091 | 4 |
LiVB2O5 (mp-773200) | 0.6426 | 0.068 | 4 |
CaGaBO4 (mp-557855) | 0.6292 | 0.000 | 4 |
LiFeB2O5 (mp-774231) | 0.6642 | 0.045 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6363 | 0.092 | 4 |
Li2FePCO7 (mp-771375) | 0.4244 | 0.157 | 5 |
Li2VSiCO7 (mp-770348) | 0.3869 | 0.063 | 5 |
Li2FePCO7 (mp-770228) | 0.4215 | 0.168 | 5 |
Li2FePCO7 (mp-769972) | 0.4382 | 0.008 | 5 |
Li3SiBiBO7 (mp-771028) | 0.4282 | 0.096 | 5 |
Li12V3FeP4(CO7)4 (mp-767693) | 0.5651 | 0.061 | 6 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.5562 | 0.054 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.5680 | 0.047 | 6 |
Li6MnCoP2(CO7)2 (mp-767318) | 0.5592 | 0.053 | 6 |
NaLiMnPCO7 (mp-763833) | 0.3869 | 0.062 | 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-6.9950 eV |
Corrected Energy-180.8349 eV
Uncorrected energy = -167.8809 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -180.8349 eV
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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)