Final Magnetic Moment0.053 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.538 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.207 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCrF4 + NaCuF3 |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 330.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 240.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 165.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 240.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 110.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 160.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 280.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 280.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 93.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 275.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 220.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 226.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 275.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 160.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 151.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 240.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 220.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 226.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 160.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 110.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 302.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 220.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 160.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 275.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 75.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 240.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 280.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 280.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 275.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 97.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 302.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 165.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 226.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 280.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 97.3 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 220.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 330.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 330.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 220.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 75.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 275.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 160.4 |
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 |
---|---|---|---|
Ca2Ta2O7 (mp-640836) | 0.5484 | 0.000 | 3 |
Sb2Pb2O7 (mp-633099) | 0.5345 | 0.014 | 3 |
Mn2Sb2O7 (mp-562121) | 0.3694 | 0.017 | 3 |
Sr2Sb2O7 (mp-4103) | 0.5422 | 0.000 | 3 |
Ag2Te2O7 (mp-13211) | 0.5430 | 0.002 | 3 |
Na2VCuF7 (mp-624383) | 0.3211 | 0.000 | 4 |
Na2ZnFeF7 (mp-560220) | 0.3827 | 0.181 | 4 |
Na2FeNiF7 (mp-566483) | 0.3988 | 0.174 | 4 |
Na2CrCuF7 (mp-651644) | 0.0283 | 0.207 | 4 |
Na2ZnFeF7 (mp-700268) | 0.3802 | 0.181 | 4 |
Pb3O5 (mp-651870) | 0.7419 | 0.042 | 2 |
BiO2 (mp-557993) | 0.7410 | 0.000 | 2 |
Pb2O3 (mp-655547) | 0.7072 | 0.209 | 2 |
Pb2O3 (mp-690722) | 0.6700 | 0.211 | 2 |
SrLiEuTeO6 (mp-676932) | 0.7040 | 0.051 | 5 |
LaZnFeSbO6 (mvc-9031) | 0.7117 | 0.270 | 5 |
LaZnFeNiO6 (mvc-9016) | 0.7184 | 0.350 | 5 |
LaMgCrNiO6 (mvc-9871) | 0.6945 | 0.970 | 5 |
LaMgCrCuO6 (mvc-9907) | 0.7202 | 0.753 | 5 |
NaYTiNbO6F (mp-42599) | 0.7162 | 0.053 | 6 |
NaGdTiNbO6F (mp-42981) | 0.7297 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv Cu_pv F |
Final Energy/Atom-4.7487 eV |
Corrected Energy-216.9946 eV
-216.9946 eV = -208.9426 eV (uncorrected energy) - 8.0520 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)