Final Magnetic Moment0.999 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-3.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaFeF5 |
Band Gap2.846 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 171.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 140.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 57.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 171.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 266.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 285.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 283.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 266.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 202.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 243.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 57.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 210.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 57.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 283.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 283.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 202.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 202.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 240.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 228.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 228.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 280.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 283.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 283.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 266.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 324.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 283.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 224.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 237.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 140.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 210.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.2 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 266.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 121.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 266.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 283.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 237.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 79.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 342.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 285.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 324.1 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 171.3 |
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 |
---|---|---|---|
CsAlAgF6 (mp-561999) | 0.6223 | 0.000 | 4 |
RbAlPdF6 (mp-18453) | 0.7278 | 0.074 | 4 |
Ta2O5 (mp-684897) | 0.6772 | 0.071 | 2 |
U2O5 (mp-647814) | 0.6423 | 0.017 | 2 |
U3O8 (mp-559906) | 0.5908 | 0.003 | 2 |
U3O8 (mp-560402) | 0.6947 | 0.012 | 2 |
Np2O5 (mp-554714) | 0.4866 | 0.000 | 2 |
CaCrF5 (mvc-3731) | 0.1202 | 0.141 | 3 |
CaFeF5 (mvc-11613) | 0.0185 | 0.121 | 3 |
CaVF5 (mvc-3740) | 0.1156 | 0.093 | 3 |
CaTiF5 (mvc-3419) | 0.0528 | 0.026 | 3 |
CaCuF5 (mvc-3399) | 0.1153 | 0.024 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv F |
Final Energy/Atom-5.4189 eV |
Corrected Energy-169.9925 eV
Uncorrected energy = -151.7285 eV
Composition-based energy adjustment (-0.462 eV/atom x 20.0 atoms) = -9.2400 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -169.9925 eV
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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)