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 / Atom0.032 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density9.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTl + Tl |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 163.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 155.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.9 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 193.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 204.8 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 116.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 282.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 268.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 193.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.1 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 116.3 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 232.6 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 245.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 116.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 286.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 204.8 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 201.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 122.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 348.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 134.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.9 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 271.4 |
| GaSe (mp-1943) | <1 1 0> | <1 1 1> | 236.0 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 193.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 282.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 348.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 282.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 116.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 232.6 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 310.1 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 236.0 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 282.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 201.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 193.8 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 271.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 163.9 |
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.
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.3639 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.3883 | 0.057 | 4 |
| Sc3Cd (mp-972876) | 0.0445 | 0.012 | 2 |
| Sc3In (mp-19713) | 0.0543 | 0.000 | 2 |
| NiPd3 (mp-973983) | 0.0579 | 0.080 | 2 |
| HgPd3 (mp-977129) | 0.0353 | 0.009 | 2 |
| K3Sr (mp-976223) | 0.0481 | 0.110 | 2 |
| LiCa6Ge (mp-12609) | 0.2833 | 0.184 | 3 |
| Cr22Ni50Mo3 (mp-767825) | 0.3558 | 0.000 | 3 |
| Cr11Ni40Mo9 (mp-771746) | 0.3966 | 0.029 | 3 |
| GaCo2Ni (mp-1018060) | 0.2502 | 0.080 | 3 |
| CrCoPt2 (mp-570863) | 0.2643 | 0.035 | 3 |
| Sb (mp-80) | 0.1164 | 0.277 | 1 |
| Ag (mp-10597) | 0.1199 | 0.012 | 1 |
| Cu (mp-989782) | 0.1220 | 0.005 | 1 |
| Rb (mp-975129) | 0.1165 | 0.001 | 1 |
| Re (mp-8) | 0.1178 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Tl_d |
Final Energy/Atom-2.1417 eV |
Corrected Energy-17.1334 eV
-17.1334 eV = -17.1334 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)