Final Magnetic Moment0.490 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-2.058 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Ni2P2(CO7)2 + Na3NiPCO7 |
Band Gap0.000 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 222.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 204.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 223.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 148.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 222.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 148.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 222.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 148.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 296.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 222.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 203.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 296.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 204.2 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 182.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 298.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 222.7 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 273.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 296.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 204.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 0> | 273.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 149.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 296.9 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 235.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 272.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 235.1 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 0> | 273.5 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 0> | 273.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 117.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 117.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 204.2 |
C (mp-66) | <1 1 1> | <0 1 0> | 222.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 296.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 149.1 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 101.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 148.5 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 204.2 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 148.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 222.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 204.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 272.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 272.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 296.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 204.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 235.1 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 272.3 |
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) | 0.7069 | 0.000 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7160 | 0.086 | 4 |
Na2NiPCO7 (mp-768070) | 0.1221 | 0.050 | 5 |
Na2NiPCO7 (mp-775473) | 0.1688 | 0.055 | 5 |
Na2NiPCO7 (mp-769501) | 0.0682 | 0.073 | 5 |
Na2NiPCO7 (mp-775497) | 0.1244 | 0.056 | 5 |
Na2NiPCO7 (mp-776013) | 0.1581 | 0.051 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.5267 | 0.013 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.4542 | 0.009 | 6 |
Na2LiFePCO7 (mp-773940) | 0.5600 | 0.099 | 6 |
Na2LiFePCO7 (mp-773705) | 0.4874 | 0.138 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.5389 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv P C O |
Final Energy/Atom-6.2749 eV |
Corrected Energy-329.5177 eV
-329.5177 eV = -301.1976 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)