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-1.140 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnS |
Band Gap2.024 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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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> | 321.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 115.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 346.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 231.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 269.7 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.7 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 115.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 372.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.2 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 269.7 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 256.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 321.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 269.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.2 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 256.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.7 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 205.5 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 333.9 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.0 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 346.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 167.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 269.7 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.4 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 308.2 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 89.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.7 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 205.5 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 115.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 38.5 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 256.9 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 141.3 |
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 |
|---|---|---|---|
| CoSi(CuS2)2 (mp-11769) | 0.0917 | 0.074 | 4 |
| MnAg2GeTe4 (mp-1025568) | 0.1132 | 0.007 | 4 |
| FeSi(CuSe2)2 (mp-1025510) | 0.0923 | 0.055 | 4 |
| FeCu2GeS4 (mp-22053) | 0.0900 | 0.041 | 4 |
| CoCu2GeS4 (mp-6498) | 0.0874 | 0.061 | 4 |
| ZnS (mp-581405) | 0.0015 | 0.000 | 2 |
| ZnS (mp-554961) | 0.0016 | 0.000 | 2 |
| ZnS (mp-554503) | 0.0013 | 0.000 | 2 |
| ZnS (mp-553916) | 0.0016 | 0.000 | 2 |
| ZnS (mp-561196) | 0.0016 | 0.000 | 2 |
| BeSiN2 (mp-15704) | 0.0799 | 0.001 | 3 |
| InAgTe2 (mp-22386) | 0.0828 | 0.000 | 3 |
| ZnGeP2 (mp-4524) | 0.0822 | 0.000 | 3 |
| GaCuSe2 (mp-4840) | 0.0825 | 0.000 | 3 |
| FeCuS2 (mp-640073) | 0.0814 | 0.111 | 3 |
| C (mp-611426) | 0.0308 | 0.145 | 1 |
| C (mp-569567) | 0.0134 | 0.174 | 1 |
| C (mp-616440) | 0.0113 | 0.141 | 1 |
| C (mp-569517) | 0.0222 | 0.145 | 1 |
| C (mp-611448) | 0.0173 | 0.142 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Zn S |
Final Energy/Atom-3.5086 eV |
Corrected Energy-199.6978 eV
-199.6978 eV = -182.4478 eV (uncorrected energy) - 17.2500 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)