Final Magnetic Moment0.010 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-2.254 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa5LiFe2P2(CO7)2 + FeCO3 + Li3PO4 |
Band Gap3.667 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) | <1 0 0> | <0 0 1> | 236.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 295.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 295.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 206.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 295.0 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 178.6 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 178.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 295.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 236.0 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 89.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 206.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 216.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 216.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 206.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 89.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 1> | 267.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 274.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 236.0 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 274.9 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 274.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 267.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 267.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 206.2 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 206.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 118.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 216.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 295.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 137.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 182.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 273.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 295.0 |
C (mp-48) | <0 0 1> | <1 0 1> | 216.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 182.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 295.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 267.9 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 206.2 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 206.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 295.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 273.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 253.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 273.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 177.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 137.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 295.0 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 89.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 273.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 273.9 |
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) | 0.7332 | 0.000 | 4 |
YbCu2(MoO4)3 (mp-565220) | 0.7342 | 0.046 | 4 |
Na3NiAsCO7 (mp-771547) | 0.2569 | 0.000 | 5 |
Na3FeAsCO7 (mp-771494) | 0.2527 | 0.000 | 5 |
Na5Mn2P2(CO7)2 (mp-769461) | 0.2717 | 0.007 | 5 |
Na3CoAsCO7 (mp-773177) | 0.2448 | 0.000 | 5 |
Na3FePCO7 (mp-24996) | 0.2733 | 0.132 | 5 |
Na2LiFePCO7 (mp-773678) | 0.1522 | 0.132 | 6 |
NaLi2FePCO7 (mp-773689) | 0.1711 | 0.150 | 6 |
Na2LiMnPCO7 (mp-773686) | 0.1674 | 0.323 | 6 |
Na2LiMnPCO7 (mp-773681) | 0.1785 | 0.159 | 6 |
Na2LiMnPCO7 (mp-774267) | 0.1990 | 0.152 | 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-6.4571 eV |
Corrected Energy-366.3675 eV
-366.3675 eV = -335.7713 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)