Final Magnetic Moment1.000 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-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB(HO)3 + NaFeP2O7 |
Band Gap2.016 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 MauguinC2/c [15] |
Hall-C 2yc |
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> | <1 0 -1> | 175.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 262.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 262.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 231.9 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 248.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 262.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 175.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 231.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 231.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 262.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 231.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 309.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 175.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 263.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 140.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 309.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 140.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 231.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 263.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 140.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 87.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 263.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 231.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 309.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 231.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 231.9 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 140.0 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 262.9 |
Mg (mp-153) | <1 0 1> | <1 1 -1> | 248.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 309.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 154.6 |
Au (mp-81) | <1 0 0> | <1 0 1> | 140.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 231.9 |
C (mp-48) | <1 1 0> | <1 0 -1> | 262.9 |
C (mp-48) | <1 1 1> | <1 0 -1> | 262.9 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 -1> | 248.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 231.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 231.9 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 87.7 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 263.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 -1> | 248.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 87.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 231.9 |
Cu (mp-30) | <1 0 0> | <1 0 -1> | 262.9 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 262.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 154.6 |
SiC (mp-8062) | <1 1 1> | <1 0 -1> | 262.9 |
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 |
---|---|---|---|
Sn3(P2O7)2 (mp-673118) | 0.7395 | 0.065 | 3 |
La4Ti5(Si2O11)2 (mp-559176) | 0.7120 | 0.018 | 4 |
NaAl(MoO4)2 (mp-565569) | 0.7035 | 0.004 | 4 |
Pr4V5(Si2O11)2 (mp-541457) | 0.7096 | 0.052 | 4 |
Na7Al4P9O32 (mp-1020724) | 0.5809 | 0.000 | 4 |
SrV3P4O17 (mp-19671) | 0.6983 | 0.006 | 4 |
LiVP3HO10 (mp-853251) | 0.7073 | 0.066 | 5 |
LiMnP3HO10 (mp-851011) | 0.6949 | 0.176 | 5 |
Ba2Fe3P6HO22 (mp-735530) | 0.5034 | 0.000 | 5 |
KZrP2HO8 (mp-541071) | 0.7077 | 0.001 | 5 |
Ba2V3P6HO22 (mp-744637) | 0.4905 | 0.027 | 5 |
CaNiBP2H3O10 (mp-25716) | 0.2680 | 0.043 | 6 |
NaVBP2H3O10 (mp-542218) | 0.0512 | 0.032 | 6 |
NaAlBP2H3O10 (mp-24646) | 0.1545 | 0.004 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv B P H O |
Final Energy/Atom-6.4666 eV |
Corrected Energy-251.0510 eV
Uncorrected energy = -232.7990 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -251.0510 eV
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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)