Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.373 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density5.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + Tl2Cu(CO3)2 + CuO |
Band Gap0.383 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/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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> | <1 0 0> | 204.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 68.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 272.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 117.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 136.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 272.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 127.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 272.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 272.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 235.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 127.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 204.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 117.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 272.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 272.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 204.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 272.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 127.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 107.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 272.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 272.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 136.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 272.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 204.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 127.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 272.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 204.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 127.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 272.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 107.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 272.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 127.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 136.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 215.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 107.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 204.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 204.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 204.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 272.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 136.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 272.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 272.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 272.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Cu_pv H C O |
Final Energy/Atom-5.8563 eV |
Corrected Energy-297.9594 eV
-297.9594 eV = -281.1044 eV (uncorrected energy) - 16.8550 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)