Final Magnetic Moment0.052 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-2.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.197 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2MnPCO7 |
Band Gap0.741 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 280.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 140.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 84.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 210.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 329.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 253.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 280.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 253.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 280.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 329.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 329.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 329.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 280.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 84.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 210.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 128.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 253.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 329.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 280.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 168.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 282.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 128.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 329.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 280.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 329.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 235.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 329.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 141.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 235.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 253.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 329.7 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 84.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 329.7 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 84.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 253.0 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 210.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 240.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 329.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 257.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 253.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 253.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 280.3 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 210.2 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 210.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 210.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 329.7 |
Au (mp-81) | <1 1 1> | <0 1 0> | 280.3 |
Si (mp-149) | <1 1 1> | <0 1 0> | 210.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 329.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Ca(BO2)5 (mp-542719) | 0.7305 | 0.000 | 4 |
MgAg3P3O13 (mvc-10125) | 0.6909 | 0.098 | 4 |
ZnAg3P3O13 (mvc-10277) | 0.7313 | 0.089 | 4 |
Na2NiPCO7 (mp-775768) | 0.3501 | 0.051 | 5 |
Na2NiPCO7 (mp-775512) | 0.3448 | 0.048 | 5 |
Na2FePCO7 (mp-769515) | 0.3603 | 0.010 | 5 |
Na2MnPCO7 (mp-775643) | 0.3691 | 0.000 | 5 |
Na2MnPCO7 (mp-768058) | 0.3369 | 0.130 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.6878 | 0.013 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.6844 | 0.009 | 6 |
Na2LiFePCO7 (mp-773940) | 0.7033 | 0.099 | 6 |
Na2LiFePCO7 (mp-773705) | 0.6866 | 0.138 | 6 |
Na2LiFePCO7 (mp-773690) | 0.6881 | 0.125 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P C O |
Final Energy/Atom-6.6577 eV |
Corrected Energy-345.9547 eV
-345.9547 eV = -319.5672 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
|
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)