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-2.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa5LiFe2P2(CO7)2 |
Band Gap3.619 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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 1 0> | 68.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 116.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 296.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 110.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 296.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 296.7 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 182.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 296.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 274.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 182.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 118.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 68.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 178.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 296.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 280.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 178.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 280.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 274.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 237.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 232.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 178.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 274.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 59.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 59.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 205.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 178.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 296.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 296.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 116.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 137.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 280.0 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 274.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 178.0 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 182.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 110.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 237.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 296.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 116.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 274.2 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 274.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 296.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 205.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 205.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 221.5 |
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) | 0.1392 | 0.002 | 5 |
Na3VSiCO7 (mp-771420) | 0.1630 | 0.000 | 5 |
Na3MgPCO7 (mp-768154) | 0.1728 | 0.000 | 5 |
Na3MnPCO7 (mp-19261) | 0.1598 | 0.000 | 5 |
Na3FePCO7 (mp-24996) | 0.1192 | 0.132 | 5 |
Na5LiFe2P2(CO7)2 (mp-773529) | 0.0724 | 0.157 | 6 |
Na5LiFe2P2(CO7)2 (mp-773528) | 0.0689 | 0.003 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.0551 | 0.148 | 6 |
Na5LiFe2P2(CO7)2 (mp-770144) | 0.0842 | 0.001 | 6 |
Na5LiFe2P2(CO7)2 (mp-773446) | 0.0738 | 0.188 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv P C O |
Final Energy/Atom-6.3878 eV |
Corrected Energy-362.7600 eV
-362.7600 eV = -332.1639 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 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)