Final Magnetic Moment0.033 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-2.074 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.595 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMnPO4 + NaF |
Band Gap0.093 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 |
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) | <1 0 0> | <0 0 1> | 298.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 259.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 166.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 166.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 224.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 129.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 299.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 298.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 298.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 166.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 166.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 224.0 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 224.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 224.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 224.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 129.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 150.4 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 129.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 129.8 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 259.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 149.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 129.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 259.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 298.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 224.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 149.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 298.7 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 166.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 298.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 224.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 298.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 129.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 224.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 74.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 259.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 224.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 166.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 149.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 149.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 149.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 224.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 259.7 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 224.0 |
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 |
---|---|---|---|
Ca3SiO5 (mp-558273) | 0.5745 | 0.050 | 3 |
Na2FeO4 (mp-775050) | 0.5646 | 0.203 | 3 |
Sr7GeN6 (mp-568436) | 0.6023 | 0.001 | 3 |
Ca7SiN6 (mp-1029474) | 0.6146 | 0.000 | 3 |
Ca3SiO5 (mp-37657) | 0.5003 | 0.029 | 3 |
Ca2AlAgO5 (mvc-5154) | 0.5784 | 0.108 | 4 |
LiSnPO4 (mp-753939) | 0.5469 | 0.063 | 4 |
Na3WO4F (mp-565594) | 0.3754 | 0.004 | 4 |
LiCdPO4 (mp-556786) | 0.5613 | 0.000 | 4 |
CrAg3ClO4 (mp-566124) | 0.5298 | 0.022 | 4 |
Li2CoPO4F (mp-770624) | 0.2938 | 0.150 | 5 |
Li2CrPO4F (mp-763748) | 0.2645 | 0.175 | 5 |
Li2FePO4F (mp-763745) | 0.3031 | 0.219 | 5 |
Li2VPO4F (mp-763730) | 0.3073 | 0.053 | 5 |
Na2CoPO4F (mp-19563) | 0.3469 | 0.113 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6852 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6840 | 0.599 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6886 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6795 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.6892 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P O F |
Final Energy/Atom-5.8438 eV |
Corrected Energy-456.6707 eV
-456.6707 eV = -420.7506 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 13.4468 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)