Final Magnetic Moment1.001 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-2.053 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density2.82 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 136.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 323.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 204.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 238.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 243.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 170.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 340.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 306.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 238.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 170.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 306.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 323.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 323.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 225.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 225.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 306.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 296.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 300.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 296.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 306.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 296.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 300.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 323.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 170.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 238.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 272.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 306.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 102.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 238.5 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 238.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 231.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 185.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 138.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 238.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 306.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 238.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 272.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 306.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 170.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 34.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 243.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 202.3 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 134.9 |
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 |
---|---|---|---|
LiSn10(PO4)7 (mp-765193) | 0.6872 | 0.086 | 4 |
Na2NiPCO7 (mp-768070) | 0.1709 | 0.050 | 5 |
Na2NiPCO7 (mp-775513) | 0.1909 | 0.076 | 5 |
Na2NiPCO7 (mp-769501) | 0.1925 | 0.073 | 5 |
Na2NiPCO7 (mp-769504) | 0.1688 | 0.049 | 5 |
Na2NiPCO7 (mp-775497) | 0.1245 | 0.056 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.5577 | 0.013 | 6 |
Na5LiCo2P2(CO7)2 (mp-770326) | 0.5811 | 0.011 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.4722 | 0.009 | 6 |
Na2LiFePCO7 (mp-773705) | 0.5149 | 0.138 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.5502 | 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-6.2693 eV |
Corrected Energy-165.1626 eV
Uncorrected energy = -150.4626 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -165.1626 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)