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 OrderingNon-magnetic |
Formation Energy / Atom-1.803 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.725 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 248.2 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 99.2 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 258.4 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 258.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 229.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.3 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 198.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 297.7 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 248.2 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 286.4 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 171.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 99.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 286.4 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 171.9 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 99.2 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 229.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 99.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 286.4 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 297.7 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 286.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 248.2 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 286.4 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 297.7 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 286.4 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 229.1 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 229.1 |
| Al (mp-134) | <1 0 0> | <1 1 0> | 99.2 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 57.3 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 229.1 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.5 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 229.1 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 57.3 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 99.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 297.7 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 171.9 |
| PbS (mp-21276) | <1 1 0> | <1 1 0> | 99.2 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 248.2 |
| GaP (mp-2490) | <1 0 0> | <1 1 0> | 297.7 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 171.9 |
| InP (mp-20351) | <1 1 0> | <1 1 0> | 99.2 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.4 |
| C (mp-66) | <1 1 0> | <1 1 0> | 198.4 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 229.1 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 229.1 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 57.3 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 171.9 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 171.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Y3CuGeSe7 (mvc-16179) | 0.1684 | 0.000 | 4 |
| Nd3CuSnS7 (mp-560300) | 0.1704 | 0.000 | 4 |
| Y3CuGeSe7 (mp-17916) | 0.1682 | 0.000 | 4 |
| Ho3CuGeS7 (mp-555509) | 0.1111 | 0.000 | 4 |
| Pr3CuSnS7 (mp-560014) | 0.1747 | 0.000 | 4 |
| CsGa3 (mp-574338) | 0.7208 | 0.000 | 2 |
| GaBr2 (mp-650841) | 0.6341 | 0.010 | 2 |
| KGa3 (mp-181) | 0.7311 | 0.000 | 2 |
| Ga2I3 (mp-636675) | 0.6085 | 0.000 | 2 |
| RbGa3 (mp-31493) | 0.7254 | 0.000 | 2 |
| Ba2SnS4 (mp-541832) | 0.6226 | 0.000 | 3 |
| Ca2SnS4 (mp-866521) | 0.5465 | 0.155 | 3 |
| U3Cu2Se7 (mp-541587) | 0.4508 | 0.000 | 3 |
| U3Cu2S7 (mp-619067) | 0.4314 | 0.000 | 3 |
| K2CrO4 (mp-775274) | 0.6371 | 0.016 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Cu_pv Ge_d S |
Final Energy/Atom-5.6930 eV |
Corrected Energy-145.9202 eV
-145.9202 eV = -136.6317 eV (uncorrected energy) - 9.2884 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)