Final Magnetic Moment0.999 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-1.961 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ni3P4O15 + Na5P3O10 + CO2 + 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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) | <0 0 1> | <0 0 1> | 286.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 267.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 286.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 66.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 267.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 171.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 286.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 57.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 200.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 286.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 267.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 66.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 200.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 200.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 66.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 171.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 178.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 267.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 200.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 114.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 180.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 271.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 286.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 178.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 286.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 178.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 286.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 200.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 66.8 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 271.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 171.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 228.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 171.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 267.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 57.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 57.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 200.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 66.8 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 178.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 228.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 127.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 267.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 171.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 171.6 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 178.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 286.1 |
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) | 0.7494 | 0.000 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7372 | 0.086 | 4 |
MnZnPO5 (mvc-3247) | 0.7193 | 0.029 | 4 |
Na3Ni2P2(CO7)2 (mp-775568) | 0.1369 | 0.065 | 5 |
Na3Ni2P2(CO7)2 (mp-769492) | 0.1282 | 0.045 | 5 |
Na3Ni2P2(CO7)2 (mp-775559) | 0.1273 | 0.043 | 5 |
Na3Ni2P2(CO7)2 (mp-775501) | 0.1915 | 0.041 | 5 |
Na3Ni2P2(CO7)2 (mp-767968) | 0.1930 | 0.075 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.6786 | 0.013 | 6 |
NaLiMnPCO7 (mp-763833) | 0.6588 | 0.000 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.6121 | 0.009 | 6 |
Na2LiFePCO7 (mp-773705) | 0.6550 | 0.025 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.6928 | 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-6.3052 eV |
Corrected Energy-318.3607 eV
-318.3607 eV = -290.0406 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)