Final Magnetic Moment2.998 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-1.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe10Se19 + Cu5Sn2Se7 + Cu + SnSe |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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.
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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> | <1 0 0> | 202.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 293.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 67.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 293.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 117.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 67.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 118.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 293.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 117.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 270.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 270.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 202.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 293.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 293.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 293.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 202.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 135.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 97.7 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 67.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 202.9 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 202.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 202.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 202.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.0 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 117.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 293.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 118.8 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 117.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 67.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 234.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 293.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 195.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 293.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 234.3 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 234.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 293.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 270.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 234.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 135.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 67.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 234.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 293.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 293.0 |
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 |
---|---|---|---|
Ca3SnS5 (mp-866863) | 0.6997 | 0.207 | 3 |
Tl4SnS4 (mp-5818) | 0.7003 | 0.000 | 3 |
U3Cu2S7 (mp-619067) | 0.4450 | 0.000 | 3 |
Ti(TlSe)4 (mp-540940) | 0.6891 | 0.000 | 3 |
U3Cu2Se7 (mp-541587) | 0.4430 | 0.000 | 3 |
Nd3CuSnSe7 (mp-18303) | 0.1327 | 0.000 | 4 |
La3CuSnSe7 (mp-567753) | 0.1371 | 0.000 | 4 |
Pr3CuSnS7 (mp-560014) | 0.1521 | 0.000 | 4 |
Ce3CuSnS7 (mp-510567) | 0.1013 | 0.000 | 4 |
Pr3CuSnSe7 (mp-17243) | 0.0743 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Cu_pv Sn_d Se |
Final Energy/Atom-5.4716 eV |
Corrected Energy-137.9258 eV
Uncorrected energy = -131.3178 eV
Composition-based energy adjustment (-0.472 eV/atom x 14.0 atoms) = -6.6080 eV
Corrected energy = -137.9258 eV
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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)