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-1.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlCuS2 |
Band Gap1.655 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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 199.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 239.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 85.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 169.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 313.4 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 189.5 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 56.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.3 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 253.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.5 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 370.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 313.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 85.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 189.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 239.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 318.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 338.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 239.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 256.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 189.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 253.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.8 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 142.4 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 225.5 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 313.4 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 142.4 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.7 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.4 |
| C (mp-66) | <1 0 0> | <1 0 0> | 112.7 |
| C (mp-66) | <1 1 0> | <1 1 0> | 159.4 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 318.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 341.9 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 252.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 227.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 189.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 284.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 189.5 |
| GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 253.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.4 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.4 |
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 |
|---|---|---|---|
| CoSi(CuS2)2 (mp-11769) | 0.0563 | 0.074 | 4 |
| MnAg2GeTe4 (mp-1025568) | 0.0680 | 0.007 | 4 |
| FeSi(CuSe2)2 (mp-1025510) | 0.0589 | 0.055 | 4 |
| FeCu2GeS4 (mp-22053) | 0.0558 | 0.041 | 4 |
| CoCu2GeS4 (mp-6498) | 0.0514 | 0.061 | 4 |
| MnS (mp-1783) | 0.0586 | 0.000 | 2 |
| CuBr (mp-32880) | 0.0598 | 0.005 | 2 |
| CoO (mp-715460) | 0.0625 | 0.000 | 2 |
| CoO (mp-24864) | 0.0644 | 0.038 | 2 |
| CuS (mp-760381) | 0.0644 | 0.013 | 2 |
| CdSnP2 (mp-5213) | 0.0109 | 0.000 | 3 |
| LiInSe2 (mp-20187) | 0.0065 | 0.000 | 3 |
| GaCuSe2 (mp-4840) | 0.0087 | 0.000 | 3 |
| CrGaP2 (mp-1018079) | 0.0111 | 0.389 | 3 |
| AlCuS2 (mp-4979) | 0.0006 | 0.000 | 3 |
| Ge (mp-32) | 0.0644 | 0.000 | 1 |
| C (mp-66) | 0.0644 | 0.136 | 1 |
| Si (mp-149) | 0.0644 | 0.000 | 1 |
| Sn (mp-117) | 0.0644 | 0.000 | 1 |
| Se (mp-12771) | 0.0644 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv S |
Final Energy/Atom-4.8377 eV |
Corrected Energy-41.3555 eV
-41.3555 eV = -38.7017 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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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)