Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.279 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3MnPCO7 + MnCO3 + Li3PO4 |
Band Gap2.678 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 267.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 218.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 258.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 288.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 258.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 267.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 200.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 200.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 90.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 288.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 270.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 200.4 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 115.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 288.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.1 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 90.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 207.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 288.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 230.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 230.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 288.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 267.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 173.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 267.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 200.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 57.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 173.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 258.7 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 218.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 180.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 258.7 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 180.2 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 267.2 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 90.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 267.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 173.1 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 207.5 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 230.8 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 267.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 173.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 288.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 267.2 |
Au (mp-81) | <1 1 0> | <1 0 1> | 270.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 270.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 267.2 |
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) | 0.7066 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.6663 | 0.000 | 4 |
Li2Bi2B2O7 (mp-768821) | 0.7270 | 0.053 | 4 |
NaLiCO3 (mp-556783) | 0.6287 | 0.000 | 4 |
Na3B3H2O7 (mp-720583) | 0.6912 | 0.000 | 4 |
Li3MnAsCO7 (mp-771444) | 0.3155 | 0.060 | 5 |
Li3MnPCO7 (mp-767316) | 0.3092 | 0.249 | 5 |
Li3FePCO7 (mp-767875) | 0.3252 | 0.185 | 5 |
Li3MnPCO7 (mp-767871) | 0.3226 | 0.064 | 5 |
Li3MnPCO7 (mp-767880) | 0.3100 | 0.242 | 5 |
NaLi5Mn2P2(CO7)2 (mp-773634) | 0.1172 | 0.046 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.0974 | 0.211 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.1085 | 0.206 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.1271 | 0.047 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773687) | 0.1784 | 0.053 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Mn_pv P C O |
Final Energy/Atom-6.6842 eV |
Corrected Energy-373.9678 eV
-373.9678 eV = -347.5803 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 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)