Final Magnetic Moment0.998 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-2.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.183 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3B7O12 + Na4P2O7 + Na3PO4 + Fe2O3 |
Band Gap2.098 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 245.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 175.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 351.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 175.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 228.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 245.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 117.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 58.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 316.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 179.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 239.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 328.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 152.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 152.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 175.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 175.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 76.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 351.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 351.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 228.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 119.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 245.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 139.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 304.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 239.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 316.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 304.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 228.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 234.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 292.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 316.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 210.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 245.8 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 234.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 234.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 234.5 |
BN (mp-984) | <1 0 1> | <1 1 0> | 304.2 |
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 |
---|---|---|---|
Ca6Mn3Al2O15 (mvc-12222) | 0.6992 | 0.225 | 4 |
Na3VBPO7 (mp-780595) | 0.1284 | 0.013 | 5 |
Na3FeBAsO7 (mp-771393) | 0.2353 | 0.155 | 5 |
Na3NiBPO7 (mp-770066) | 0.2332 | 0.021 | 5 |
Na3CrBPO7 (mp-771752) | 0.1290 | 0.014 | 5 |
Na3SiSnBO7 (mp-772986) | 0.2271 | 0.000 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.5830 | 0.013 | 6 |
Na5LiCo2P2(CO7)2 (mp-770326) | 0.5859 | 0.011 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.4768 | 0.009 | 6 |
Na2LiFePCO7 (mp-773705) | 0.5815 | 0.138 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.5343 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv B P O |
Final Energy/Atom-6.2690 eV |
Corrected Energy-178.2927 eV
-178.2927 eV = -162.9946 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 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)