Final Magnetic Moment2.999 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-1.276 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 [173] |
HallP 6c |
Point Group6 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 196.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 293.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 327.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 293.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 327.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 327.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 131.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 117.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 262.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 293.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 113.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 262.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 227.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 327.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 262.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 227.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 327.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 327.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 293.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 293.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 227.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 131.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 195.7 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 327.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 293.6 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 227.1 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 227.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 131.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 327.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 65.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 227.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 293.6 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 113.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 262.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 327.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 131.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 65.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 327.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 262.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 327.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 293.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 117.8 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl4SnS4 (mp-5818) | 0.6625 | 0.000 | 3 |
U3Cu2S7 (mp-619067) | 0.3853 | 0.000 | 3 |
Ti(TlS)4 (mp-540939) | 0.6566 | 0.000 | 3 |
Ti(TlSe)4 (mp-540940) | 0.6410 | 0.000 | 3 |
U3Cu2Se7 (mp-541587) | 0.4013 | 0.000 | 3 |
Nd3CuGeS7 (mp-554150) | 0.1223 | 0.000 | 4 |
Nd3CuGeSe7 (mp-568954) | 0.0745 | 0.000 | 4 |
Sm3CuGeSe7 (mp-570226) | 0.0979 | 0.000 | 4 |
La3CuGeSe7 (mp-510011) | 0.1063 | 0.000 | 4 |
Pr3CuGeSe7 (mp-571347) | 0.0772 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Cu_pv Ge_d Se |
Final Energy/Atom-5.5248 eV |
Corrected Energy-139.2043 eV
Uncorrected energy = -132.5963 eV
Composition-based energy adjustment (-0.472 eV/atom x 14.0 atoms) = -6.6080 eV
Corrected energy = -139.2043 eV
|
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)