Final Magnetic Moment1.483 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-2.129 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3NiPCO7 + Na5P3O10 + NiCO3 + O2 |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 -1 0> | 278.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 249.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 134.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 244.5 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 278.3 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 278.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 249.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 249.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 244.5 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 -1> | 249.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 166.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 0> | 278.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 134.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 244.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 163.0 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 178.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 249.0 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 83.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 0> | 278.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 -1> | 117.4 |
C (mp-66) | <1 1 0> | <1 0 -1> | 249.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 -1> | 117.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 249.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 249.0 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 166.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 245.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 137.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 137.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 166.0 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 249.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 249.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 249.0 |
Ni (mp-23) | <1 1 0> | <1 -1 0> | 278.3 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 249.0 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 178.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 251.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 206.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 249.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 249.0 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 83.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 206.6 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 275.4 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 206.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 163.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 275.4 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 166.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 245.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 -1 0> | 278.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 275.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 -1 0> | 92.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Ca(BO2)5 (mp-542719) | 0.7403 | 0.000 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7349 | 0.086 | 4 |
Na5Ni2P2(CO7)2 (mp-775696) | 0.1196 | 0.028 | 5 |
Na5Ni2P2(CO7)2 (mp-775602) | 0.1660 | 0.010 | 5 |
Na5Ni2P2(CO7)2 (mp-769528) | 0.1838 | 0.032 | 5 |
Na5Ni2P2(CO7)2 (mp-769459) | 0.1020 | 0.015 | 5 |
Na5Ni2P2(CO7)2 (mp-768082) | 0.1925 | 0.009 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.4003 | 0.013 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.3317 | 0.009 | 6 |
Na2LiFePCO7 (mp-773940) | 0.3942 | 0.024 | 6 |
Na2LiFePCO7 (mp-773705) | 0.3583 | 0.025 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.4174 | 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-6.2315 eV |
Corrected Energy-339.8932 eV
-339.8932 eV = -311.5730 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)