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-2.487 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaFePO4 |
Band Gap3.705 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 0> | <1 0 0> | 296.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 301.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 296.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 140.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 60.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 301.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 302.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 281.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 301.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 301.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 60.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 301.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 114.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 236.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 46.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 226.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 266.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 75.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 343.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 181.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 118.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 152.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 140.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 281.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 281.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 181.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 187.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 302.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 59.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 302.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 281.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 211.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 211.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 114.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 253.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 327.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 304.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 211.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 266.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.5 |
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 |
---|---|---|---|
Na2SO4 (mp-3143) | 0.4353 | 0.004 | 3 |
Na2SO4 (mp-505274) | 0.4499 | 0.006 | 3 |
Ca3(PO4)2 (mp-753711) | 0.4946 | 0.076 | 3 |
Na2CrO4 (mp-18779) | 0.4140 | 0.000 | 3 |
Na2FeO4 (mp-19044) | 0.4230 | 0.062 | 3 |
NaCoPO4 (mp-19665) | 0.2697 | 0.034 | 4 |
NaNiPO4 (mp-764105) | 0.1683 | 0.032 | 4 |
LiCrPO4 (mp-761401) | 0.3481 | 0.077 | 4 |
NaMnPO4 (mp-19619) | 0.2618 | 0.011 | 4 |
NaFePO4 (mp-19226) | 0.2491 | 0.000 | 4 |
Li4V2Si(PO6)2 (mp-770503) | 0.5876 | 0.109 | 5 |
Na3LiSbP2O9 (mp-761144) | 0.5934 | 0.081 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5749 | 0.258 | 5 |
SrMnV2(AgO4)2 (mp-622099) | 0.5130 | 0.028 | 5 |
SrMnV2(AgO4)2 (mp-561287) | 0.5102 | 0.028 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv P O |
Final Energy/Atom-6.6933 eV |
Corrected Energy-207.4289 eV
Uncorrected energy = -187.4129 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -207.4289 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)