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 OrderingNM |
Formation Energy / Atom-2.618 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.080 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 170.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 284.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 284.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 165.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 331.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 298.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 284.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 231.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 198.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 243.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 243.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 364.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 298.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 331.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 56.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 284.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 341.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 331.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 243.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 331.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 298.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 331.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 227.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 165.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 264.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 229.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 165.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 231.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 298.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 227.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 219.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 33.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 132.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 284.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 331.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 231.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 298.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 231.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 331.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 33.1 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 243.0 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 133.5 |
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 |
---|---|---|---|
Bi2B2O7 (mp-756526) | 0.7379 | 0.080 | 3 |
Li9Nb7V12O48 (mp-850928) | 0.6614 | 0.143 | 4 |
Li3Ni2(PO4)3 (mp-504139) | 0.6176 | 0.242 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6032 | 0.063 | 4 |
Li3Cr2(PO4)3 (mp-31681) | 0.6468 | 0.042 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.6722 | 0.069 | 4 |
Na2MnBPO7 (mp-770025) | 0.3083 | 0.244 | 5 |
Na2CrSiCO7 (mp-772476) | 0.3080 | 0.043 | 5 |
Na2FeBPO7 (mp-771801) | 0.2381 | 0.266 | 5 |
Na2GaPCO7 (mp-768120) | 0.3203 | 0.000 | 5 |
Na2SiBSbO7 (mp-771025) | 0.3240 | 0.079 | 5 |
NaLiMnPCO7 (mp-763833) | 0.6350 | 0.062 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7497 | 0.041 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al P C O |
Final Energy/Atom-6.8459 eV |
Corrected Energy-174.1342 eV
-174.1342 eV = -164.3021 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)