Final Magnetic Moment0.039 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-2.531 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF3 + CaF2 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | <0 1 0> | 351.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 171.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 351.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 219.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 179.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 59.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 256.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 296.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 256.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 179.0 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 288.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 263.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 171.1 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 288.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 296.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 298.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 298.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 120.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 298.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 219.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 351.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 351.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 179.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 307.5 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 288.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 307.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 296.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 298.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 307.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 219.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 219.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 307.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 351.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 85.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 307.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 307.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 307.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 307.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 131.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 238.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 131.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 298.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 219.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 298.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 296.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 307.5 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 256.7 |
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 |
---|---|---|---|
CaMoF5 (mvc-3735) | 0.2912 | 0.131 | 3 |
CaTiF5 (mvc-3419) | 0.3058 | 0.026 | 3 |
CaSnF5 (mvc-3405) | 0.2835 | 0.143 | 3 |
BaLaI5 (mp-770314) | 0.2437 | 0.063 | 3 |
BaLaCl5 (mp-770271) | 0.2644 | 0.064 | 3 |
U2O5 (mp-647814) | 0.6837 | 0.017 | 2 |
W3O8 (mp-715557) | 0.7190 | 0.004 | 2 |
U3O8 (mp-559906) | 0.6765 | 0.003 | 2 |
Np2O5 (mp-554714) | 0.6385 | 0.000 | 2 |
U3O8 (mp-560402) | 0.7059 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag F |
Final Energy/Atom-4.2367 eV |
Corrected Energy-118.6279 eV
-118.6279 eV = -118.6279 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)