Final Magnetic Moment0.059 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-2.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + Na4Mn2O5 + CO2 + NaPO3 + C |
Band Gap3.382 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> | 281.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 277.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 277.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 305.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 116.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 277.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 280.3 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 186.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 111.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 277.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 280.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 211.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 280.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 140.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 244.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 92.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 244.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 305.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 211.3 |
Al (mp-134) | <1 1 1> | <0 1 1> | 280.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 277.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 183.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 211.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 222.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 277.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 183.4 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 233.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 277.9 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 122.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 92.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 280.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 233.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 244.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 277.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 211.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 244.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 277.9 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 186.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 277.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 116.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 122.2 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 277.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 122.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 185.3 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 186.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 305.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 244.5 |
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 |
---|---|---|---|
Na3ZnPCO7 (mp-767545) | 0.1823 | 0.002 | 5 |
Na3FeAsCO7 (mp-771494) | 0.2078 | 0.000 | 5 |
Na3MnAsCO7 (mp-771476) | 0.1759 | 0.115 | 5 |
Na3MnPCO7 (mp-19261) | 0.1794 | 0.000 | 5 |
Na3FePCO7 (mp-24996) | 0.2249 | 0.132 | 5 |
Na5LiMn2P2(CO7)2 (mp-773413) | 0.1361 | 0.274 | 6 |
Na5LiMn2P2(CO7)2 (mp-773773) | 0.0753 | 0.266 | 6 |
Na5LiMn2P2(CO7)2 (mp-773704) | 0.0582 | 0.267 | 6 |
Na5LiMn2P2(CO7)2 (mp-773682) | 0.0442 | 0.083 | 6 |
Na5LiMn2P2(CO7)2 (mp-773342) | 0.0359 | 0.083 | 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-6.3620 eV |
Corrected Energy-356.7305 eV
Uncorrected energy = -330.8225 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -356.7305 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)