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-2.202 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.226 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + Li3PO4 |
Band Gap4.201 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 210.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 122.1 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 212.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 250.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 328.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 134.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 305.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 315.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 122.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 209.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 197.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 328.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 328.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 134.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 206.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 263.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 305.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 134.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 263.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 65.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 197.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 65.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 83.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 126.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 61.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 305.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 305.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 189.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 212.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 244.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.3 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 263.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 105.2 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 209.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 244.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 206.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 328.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 65.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 210.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 105.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 189.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 126.0 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779729) | 0.7036 | 0.035 | 3 |
Hg2SeO5 (mp-30123) | 0.7449 | 0.000 | 3 |
NaLiCO3 (mp-559533) | 0.6147 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.6601 | 0.000 | 4 |
NaLiCO3 (mp-557375) | 0.6053 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.4977 | 0.000 | 4 |
Na3B3H2O7 (mp-720583) | 0.6609 | 0.000 | 4 |
Li3MnPCO7 (mp-767886) | 0.1119 | 0.256 | 5 |
Li3MnPCO7 (mp-767884) | 0.0879 | 0.255 | 5 |
Li3FePCO7 (mp-767878) | 0.0692 | 0.185 | 5 |
Li3MnPCO7 (mp-767876) | 0.0911 | 0.256 | 5 |
Li3FePCO7 (mp-767875) | 0.0385 | 0.185 | 5 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.3205 | 0.062 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.3136 | 0.229 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.3007 | 0.068 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.2782 | 0.067 | 6 |
NaLi5Mn2P2(CO7)2 (mp-774181) | 0.3277 | 0.200 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P C O |
Final Energy/Atom-6.4960 eV |
Corrected Energy-366.0500 eV
Uncorrected energy = -337.7900 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -366.0500 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)