Final Magnetic Moment0.000 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-2.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKMnPO4 + KLiCO3 |
Band Gap3.298 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/m [11] |
Hall-P 2yb |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 196.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 265.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 262.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 115.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 327.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 327.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 153.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 244.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 88.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.5 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 291.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 131.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 153.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 284.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 212.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 327.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 266.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 327.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 213.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 191.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 266.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 268.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 244.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 71.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 268.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 262.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 268.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 262.0 |
BN (mp-984) | <1 0 1> | <0 1 1> | 196.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 266.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 244.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 191.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 76.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 213.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 306.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 244.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 191.8 |
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 |
---|---|---|---|
LiSnPO4 (mp-757901) | 0.7139 | 0.067 | 4 |
NaLiCO3 (mp-556783) | 0.6330 | 0.000 | 4 |
Li3ZnPCO7 (mp-767295) | 0.6086 | 0.057 | 5 |
Li3MnAsCO7 (mp-771444) | 0.5817 | 0.060 | 5 |
Na3CuPCO7 (mp-767526) | 0.6092 | 0.008 | 5 |
Li2SnCSO7 (mp-770884) | 0.6069 | 0.093 | 5 |
Na3MnSiCO7 (mp-772480) | 0.5832 | 0.000 | 5 |
NaLi5Mn2P2(CO7)2 (mp-773634) | 0.5630 | 0.046 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.5790 | 0.050 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.5735 | 0.048 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.5765 | 0.047 | 6 |
NaLi5Mn2P2(CO7)2 (mp-774181) | 0.5714 | 0.049 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Li_sv Mn_pv P C O |
Final Energy/Atom-6.6638 eV |
Corrected Energy-372.9069 eV
-372.9069 eV = -346.5194 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)