Final Magnetic Moment20.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2FePCO7 |
Band Gap2.439 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 282.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 67.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 116.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 282.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 203.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 118.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 282.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 270.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 203.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 282.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 282.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 118.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 116.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 135.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 137.1 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 282.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 118.1 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 282.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 270.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 203.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 203.0 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 203.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 203.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 236.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 67.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 270.7 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 282.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 118.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 67.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 270.7 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 231.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 118.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 282.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 67.7 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 282.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 270.7 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 203.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 282.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 282.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 282.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 203.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 282.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 203.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 94.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 94.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 282.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 203.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 205.6 |
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 |
---|---|---|---|
MgVPO5 (mvc-3281) | 0.7422 | 0.081 | 4 |
MnZnPO5 (mvc-3247) | 0.6916 | 0.054 | 4 |
MgFePO5 (mvc-3257) | 0.7125 | 0.102 | 4 |
LiSi6Bi9O26 (mp-757434) | 0.7133 | 0.038 | 4 |
LiSi6Bi9O26 (mp-772721) | 0.7204 | 0.028 | 4 |
Ca2B2O5 (mp-3859) | 0.7302 | 0.006 | 3 |
Ca2B2O5 (mp-1019560) | 0.7380 | 0.000 | 3 |
Si6Bi9O26 (mp-766877) | 0.6265 | 0.066 | 3 |
Si6Bi9O26 (mp-775315) | 0.7072 | 0.053 | 3 |
Ca2B2O5 (mp-1019559) | 0.7359 | 0.000 | 3 |
Na2FePCO7 (mp-767960) | 0.2055 | 0.008 | 5 |
Na2FePCO7 (mp-768042) | 0.1019 | 0.007 | 5 |
Na2FePCO7 (mp-768081) | 0.1599 | 0.006 | 5 |
Na2FePCO7 (mp-768108) | 0.0720 | 0.008 | 5 |
Na2FePCO7 (mp-775537) | 0.1338 | 0.006 | 5 |
Na13Ca7S12Cl(O24F)2 (mp-720360) | 0.7174 | 0.006 | 6 |
NaLiMnPCO7 (mp-763833) | 0.6235 | 0.002 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points4 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv P C O |
Final Energy/Atom-6.6845 eV |
Corrected Energy-351.4512 eV
-351.4512 eV = -320.8551 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 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)