Final Magnetic Moment2.956 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-0.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2SnS3 + Co9S8 + Co2CuS4 + SnS |
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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 231.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 194.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 261.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 164.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 164.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 164.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 146.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 146.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 246.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 322.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 322.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 194.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 116.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.2 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 261.3 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 231.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 82.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 164.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 261.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 246.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 146.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 246.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 29.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 259.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 231.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 231.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 205.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 87.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 246.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 324.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 164.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 116.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 259.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 261.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 174.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 322.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 322.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 116.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 164.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 87.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 87.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 146.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 146.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 194.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 62 | 60 | 0 | 0 | 0 |
62 | 95 | 60 | 0 | 0 | 0 |
60 | 60 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.2 | -8.8 | -8 | 0 | 0 | 0 |
-8.8 | 21.2 | -8 | 0 | 0 | 0 |
-8 | -8 | 21.2 | 0 | 0 | 0 |
0 | 0 | 0 | 27.1 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV29 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaZn3Se4 (mp-1084796) | 0.1696 | 0.130 | 3 |
AlB3N4 (mp-1019379) | 0.1583 | 0.361 | 3 |
Cu3SbSe4 (mp-9814) | 0.0492 | 0.000 | 3 |
Cu3SbS4 (mp-5702) | 0.1040 | 0.000 | 3 |
Cu3SbS4 (mp-22171) | 0.1436 | 0.009 | 3 |
CdCu2SiTe4 (mp-1087540) | 0.0540 | 0.000 | 4 |
CoCu2SnS4 (mp-556504) | 0.0071 | 0.053 | 4 |
InFe2CuSe4 (mp-22611) | 0.0463 | 0.377 | 4 |
FeCu2SnSe4 (mp-22612) | 0.0482 | 0.180 | 4 |
FeCu2SnS4 (mp-22648) | 0.0546 | 0.177 | 4 |
MgO (mp-776911) | 0.2209 | 0.091 | 2 |
FeO (mp-781777) | 0.2097 | 0.947 | 2 |
BC7 (mp-1080030) | 0.2171 | 0.243 | 2 |
BC5 (mp-1018649) | 0.2024 | 0.271 | 2 |
BC5 (mp-1095514) | 0.1449 | 0.295 | 2 |
Sn (mp-949028) | 0.1953 | 0.012 | 1 |
Si (mp-971662) | 0.1937 | 0.062 | 1 |
C (mp-569517) | 0.2848 | 0.145 | 1 |
C (mp-569567) | 0.2868 | 0.144 | 1 |
Ge (mp-1091415) | 0.2811 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Cu_pv Sn_d S |
Final Energy/Atom-4.7943 eV |
Corrected Energy-40.3663 eV
Uncorrected energy = -38.3543 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -40.3663 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)