Final Magnetic Moment-0.000 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-0.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuSe2 + AlCuSe2 |
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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 240.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 270.2 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 184.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 270.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 150.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 300.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 90.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 270.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 330.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 187.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.1 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 360.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.3 |
| MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 150.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 300.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 330.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.2 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 270.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 270.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.2 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 150.1 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.1 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 330.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.1 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 270.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 60.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 150.1 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 150.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 270.2 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 120.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 240.2 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 240.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 90.1 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 270.2 |
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 |
|---|---|---|---|
| ZnCu4(SnSe4)2 (mvc-14983) | 0.3236 | 0.021 | 4 |
| ZnAgPS4 (mp-558807) | 0.5274 | 0.000 | 4 |
| CaZnSO (mp-7204) | 0.3489 | 0.011 | 4 |
| LiZnPS4 (mp-11175) | 0.6603 | 0.000 | 4 |
| LiVBO4 (mp-770986) | 0.6448 | 0.088 | 4 |
| In5S4 (mp-22846) | 0.6760 | 0.079 | 2 |
| SiP (mp-2798) | 0.7062 | 0.000 | 2 |
| Si3As4 (mp-570744) | 0.6305 | 0.072 | 2 |
| As4C3 (mp-568505) | 0.4904 | 0.873 | 2 |
| C3N4 (mp-571653) | 0.4406 | 0.489 | 2 |
| Zn(GaS2)2 (mp-34467) | 0.3276 | 0.009 | 3 |
| Al2ZnSe4 (mp-7907) | 0.3619 | 0.000 | 3 |
| Cu2HgI4 (mp-23353) | 0.3523 | 0.000 | 3 |
| Al2(CuS2)3 (mvc-14082) | 0.0664 | 0.117 | 3 |
| Mn(AlTe2)2 (mp-1025315) | 0.3427 | 0.000 | 3 |
| Li4Mn3P3O12F (mp-762779) | 0.7431 | 0.074 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv Se |
Final Energy/Atom-4.1007 eV |
Corrected Energy-90.2149 eV
-90.2149 eV = -90.2149 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)