Final Magnetic Moment4.961 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-2.215 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.194 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + MnPO4 + NaPO3 |
Band Gap0.978 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 0> | 312.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 236.4 |
C (mp-48) | <1 0 1> | <0 1 1> | 182.5 |
C (mp-48) | <1 1 0> | <1 0 -1> | 297.9 |
C (mp-48) | <1 1 1> | <1 0 -1> | 297.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 223.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 141.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 273.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 203.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 148.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 283.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 223.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 312.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 273.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 196.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 331.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 215.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 223.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 331.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 94.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 331.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 -1> | 215.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 156.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 327.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 94.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 196.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 262.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 189.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 236.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 189.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 312.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 94.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 196.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 234.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 312.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 141.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 260.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 331.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 273.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 273.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3P3O13 (mvc-11637) | 0.6852 | 0.406 | 3 |
Bi3P3O13 (mvc-10355) | 0.6766 | 0.123 | 3 |
Mn3P3O13 (mvc-10609) | 0.6668 | 0.045 | 3 |
Ni3P3O13 (mvc-10645) | 0.6506 | 0.208 | 3 |
Fe3P3O13 (mvc-12891) | 0.6847 | 0.406 | 3 |
NaV3P3O13 (mp-1012791) | 0.3090 | 0.089 | 4 |
NaMo3P3O13 (mp-1012678) | 0.3588 | 0.039 | 4 |
NaFe3P3O13 (mp-1040459) | 0.2768 | 0.029 | 4 |
SrFe3P3O13 (mp-704109) | 0.2871 | 0.000 | 4 |
NaCo3P3O13 (mp-1013830) | 0.2681 | 0.090 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.7250 | 0.209 | 5 |
Na9Zr8Si4(PO6)8 (mp-720460) | 0.6695 | 0.363 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P O |
Final Energy/Atom-6.9750 eV |
Corrected Energy-307.3434 eV
-307.3434 eV = -278.9988 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 10.0851 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)