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 OrderingUnknown |
Formation Energy / Atom-1.334 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.145 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 MauguinP6122 [178] |
HallP 61 2 (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 303.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 163.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 210.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 374.0 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 350.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 374.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 240.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 350.7 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.5 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 280.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 187.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 327.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 327.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 350.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 327.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 240.5 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 374.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 210.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 350.7 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 210.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 160.3 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 160.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 303.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.4 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 160.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 160.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 374.0 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 374.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 93.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 70.1 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 210.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 163.6 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 374.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 167.0 |
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 |
|---|---|---|---|
| Ba2Ti2CuF14 (mvc-1612) | 0.6974 | 0.048 | 4 |
| BaZnSbF7 (mvc-10400) | 0.7365 | 0.058 | 4 |
| Ba2CuSn2F14 (mvc-1739) | 0.6983 | 0.048 | 4 |
| Ba2CuMo2F14 (mvc-2225) | 0.7357 | 0.000 | 4 |
| SbI(OF4)2 (mp-557917) | 0.6838 | 0.024 | 4 |
| NbI5 (mp-31487) | 0.5479 | 0.018 | 2 |
| ReCl4 (mp-27340) | 0.6413 | 0.025 | 2 |
| MnF4 (mp-561659) | 0.6619 | 0.000 | 2 |
| RuF5 (mp-540829) | 0.6277 | 0.000 | 2 |
| RhF5 (mp-540622) | 0.6476 | 0.000 | 2 |
| Ta2AgF12 (mp-28375) | 0.6218 | 0.000 | 3 |
| AgBi2F12 (mp-28965) | 0.5559 | 0.000 | 3 |
| AgSb2F12 (mp-14653) | 0.5389 | 0.000 | 3 |
| Na2TeO4 (mp-27537) | 0.6189 | 0.003 | 3 |
| LiFeF5 (mp-776770) | 0.5866 | 0.045 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: F Ag |
Final Energy/Atom-3.1073 eV |
Corrected Energy-74.5762 eV
-74.5762 eV = -74.5762 eV (uncorrected energy)
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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)