Final Magnetic Moment0.481 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3MnPCO7 + MnCO3 + Li3PO4 |
Band Gap3.480 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 [1] |
HallP 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 280.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 140.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 109.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 114.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 303.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 271.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 242.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 109.1 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 186.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 109.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 140.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 140.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 242.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 114.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 303.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 210.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 210.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 218.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 279.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 109.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 271.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 271.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 242.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 271.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 271.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 271.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 218.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 279.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 229.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 181.8 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 121.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 109.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 279.7 |
C (mp-66) | <1 1 1> | <1 0 0> | 90.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 303.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 114.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 271.6 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 186.5 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 279.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 303.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 303.0 |
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 |
---|---|---|---|
Na3Ca(BO2)5 (mp-542719) | 0.7357 | 0.000 | 4 |
Na3ZnPCO7 (mp-767545) | 0.3035 | 0.002 | 5 |
Na3NiAsCO7 (mp-771547) | 0.3161 | 0.000 | 5 |
Na3FeAsCO7 (mp-771494) | 0.3093 | 0.000 | 5 |
Na3MnAsCO7 (mp-771476) | 0.2959 | 0.000 | 5 |
Na3CoAsCO7 (mp-773177) | 0.3133 | 0.000 | 5 |
Na2LiMnPCO7 (mp-770672) | 0.1549 | 0.019 | 6 |
Na2LiMnPCO7 (mp-773726) | 0.1444 | 0.073 | 6 |
Na2LiMnPCO7 (mp-773686) | 0.0891 | 0.323 | 6 |
Na2LiMnPCO7 (mp-773685) | 0.1259 | 0.024 | 6 |
Na2LiMnPCO7 (mp-774267) | 0.1294 | 0.152 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Mn_pv P C O |
Final Energy/Atom-6.5879 eV |
Corrected Energy-368.9598 eV
-368.9598 eV = -342.5723 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 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)