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-2.442 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiF + AgF |
Band Gap2.127 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 MauguinC2/m [12] |
Hall-C 2y |
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> | 51.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 252.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 143.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 114.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 200.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 303.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 206.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 200.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 57.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 178.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 268.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 168.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 177.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 229.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 297.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 182.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 206.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 258.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 60.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 155.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 121.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 143.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 266.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 121.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 57.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 200.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 143.4 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 67.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 208.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 200.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 295.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 266.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 303.7 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 114.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 121.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 177.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 315.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 200.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 200.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.4 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 303.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 344.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 200.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 143.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 295.7 |
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 |
---|---|---|---|
NaCu3O4 (mp-773466) | 0.4170 | 0.097 | 3 |
NaNi2O3 (mp-764640) | 0.5111 | 0.033 | 3 |
NaPdO2 (mp-755378) | 0.5181 | 0.069 | 3 |
LiMnO2 (mp-1002572) | 0.5410 | 0.043 | 3 |
NaMnO2 (mp-25010) | 0.5462 | 0.021 | 3 |
Li2MnO2F (mp-767025) | 0.6140 | 0.090 | 4 |
Li2MnO2F (mp-766993) | 0.5785 | 0.080 | 4 |
Li4CuNi3O8 (mp-764381) | 0.5480 | 0.018 | 4 |
Li3Y(NiO3)2 (mp-776649) | 0.5451 | 0.078 | 4 |
AgSbPbS3 (mp-605863) | 0.6109 | 0.048 | 4 |
NaTe3 (mp-28478) | 0.7289 | 0.000 | 2 |
Te2Au (mp-20123) | 0.5579 | 0.000 | 2 |
SnP3 (mp-7541) | 0.7380 | 0.013 | 2 |
Te2Au (mp-571547) | 0.5561 | 0.010 | 2 |
Bi4I (mp-583234) | 0.7216 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-4.2609 eV |
Corrected Energy-51.1307 eV
-51.1307 eV = -51.1307 eV (uncorrected energy)
|
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)