Final Magnetic Moment5.000 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-2.166 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4As2O7 + Fe2O3 + Na3AsO4 + Na3B7O12 |
Band Gap1.983 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 254.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 237.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 144.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 241.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 187.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 262.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 181.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 109.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 109.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 181.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 79.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 181.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 120.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 60.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 237.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 250.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 337.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 237.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 254.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 316.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 60.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 254.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 181.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 337.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 181.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 327.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 181.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 193.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 262.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 146.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 237.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 291.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 237.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 302.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 254.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 302.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 254.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 302.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 313.0 |
BN (mp-984) | <1 0 0> | <1 1 1> | 175.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 125.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 262.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 187.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 72.8 |
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 |
---|---|---|---|
Na3CrBAsO7 (mp-772378) | 0.1363 | 0.021 | 5 |
Na3VBAsO7 (mp-772734) | 0.2127 | 0.021 | 5 |
Na3CrBPO7 (mp-771752) | 0.2674 | 0.014 | 5 |
Na3FeBPO7 (mp-771743) | 0.2353 | 0.023 | 5 |
Na3SiSnBO7 (mp-772986) | 0.1987 | 0.000 | 5 |
Li12MnNi3P4(CO7)4 (mp-767698) | 0.6022 | 0.040 | 6 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.5691 | 0.013 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.5016 | 0.009 | 6 |
Na2LiFePCO7 (mp-773705) | 0.5696 | 0.025 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.5672 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv B As O |
Final Energy/Atom-6.0704 eV |
Corrected Energy-173.1278 eV
-173.1278 eV = -157.8298 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)