Final Magnetic Moment0.053 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-2.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2FePCO7 |
Band Gap2.389 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 -1> | 248.0 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 116.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 134.8 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 116.0 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 248.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 248.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 246.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 134.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 204.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 204.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 134.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 165.3 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 282.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 252.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 0> | 94.0 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 -1> | 248.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 248.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 0> | 282.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 164.2 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 82.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 0> | 282.0 |
MgO (mp-1265) | <1 1 1> | <1 -1 0> | 94.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 272.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 -1 0> | 94.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 272.2 |
MgO (mp-1265) | <1 1 0> | <1 -1 -1> | 232.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 164.2 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 134.8 |
C (mp-66) | <1 1 0> | <1 0 -1> | 248.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 0> | 134.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 -1> | 248.0 |
Mg (mp-153) | <0 0 1> | <0 1 -1> | 165.3 |
Mg (mp-153) | <1 1 0> | <1 -1 -1> | 116.0 |
Mg (mp-153) | <1 1 1> | <0 1 -1> | 248.0 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 136.1 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 164.2 |
GaP (mp-2490) | <1 0 0> | <0 1 -1> | 248.0 |
Ni (mp-23) | <1 0 0> | <0 1 -1> | 248.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 246.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 164.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 246.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 -1 -1> | 116.0 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 82.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 -1> | 248.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 -1> | 248.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 126.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 246.8 |
C (mp-48) | <1 0 0> | <0 1 -1> | 248.0 |
WS2 (mp-224) | <0 0 1> | <0 1 -1> | 248.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 -1> | 248.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSn10(PO4)7 (mp-765193) | 0.7208 | 0.086 | 4 |
Na2FePCO7 (mp-775561) | 0.3630 | 0.014 | 5 |
Na2FePCO7 (mp-769515) | 0.2048 | 0.010 | 5 |
Na2MnPCO7 (mp-775643) | 0.4468 | 0.000 | 5 |
Na2MnPCO7 (mp-768058) | 0.4089 | 0.130 | 5 |
Na2MnPCO7 (mp-768027) | 0.4064 | 0.197 | 5 |
Na2LiFePCO7 (mp-773678) | 0.7436 | 0.132 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.7463 | 0.148 | 6 |
Na2LiFePCO7 (mp-773940) | 0.6922 | 0.099 | 6 |
Na5LiFe2P2(CO7)2 (mp-773414) | 0.7484 | 0.127 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv P C O |
Final Energy/Atom-6.4791 eV |
Corrected Energy-339.2563 eV
Uncorrected energy = -310.9963 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 = -339.2563 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)