Final Magnetic Moment2.993 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-0.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2(GeS)3 + Co2CuS4 + Cu2GeS3 + Co9S8 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 236.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 186.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 361.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 236.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 250.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 249.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 194.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 138.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 305.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 186.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 250.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 55.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 250.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 138.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 157.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 311.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 315.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 186.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 236.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 311.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 186.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 236.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 361.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 186.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 138.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 305.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 194.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 236.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 236.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 311.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 305.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 166.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 305.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 157.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 138.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 60 | 54 | 0 | 0 | 0 |
60 | 98 | 54 | 0 | 0 | 0 |
54 | 54 | 97 | -0 | 0 | 0 |
0 | 0 | -0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.1 | -7.9 | -5.6 | 0 | 0 | 0 |
-7.9 | 18.1 | -5.6 | 0 | 0 | 0 |
-5.6 | -5.6 | 16.5 | 0 | 0 | 0 |
0 | 0 | 0 | 23.8 | 0 | 0 |
0 | 0 | 0 | 0 | 23.8 | 0 |
0 | 0 | 0 | 0 | 0 | 21.9 |
Shear Modulus GV34 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy0.68 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCuS2 (mp-640073) | 0.0279 | 0.124 | 3 |
CrGa3P4 (mp-985440) | 0.0302 | 0.211 | 3 |
CrGaP2 (mp-1018079) | 0.0299 | 0.385 | 3 |
BeSiN2 (mp-15704) | 0.0277 | 0.001 | 3 |
GaCuSe2 (mp-4840) | 0.0296 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0388 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0099 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0341 | 0.185 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0544 | 0.005 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0489 | 0.035 | 4 |
Si7Ge (mp-1094056) | 0.0273 | 0.006 | 2 |
CoO (mp-557513) | 0.0476 | 0.000 | 2 |
CuS (mp-760381) | 0.0455 | 0.013 | 2 |
CoO (mp-24864) | 0.0476 | 0.000 | 2 |
CoO (mp-715460) | 0.0439 | 0.000 | 2 |
Si (mp-149) | 0.0476 | 0.000 | 1 |
Sn (mp-117) | 0.0476 | 0.000 | 1 |
C (mp-66) | 0.0476 | 0.136 | 1 |
Ge (mp-32) | 0.0476 | 0.000 | 1 |
Se (mp-12771) | 0.0476 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Cu_pv Ge_d S |
Final Energy/Atom-4.8637 eV |
Corrected Energy-40.9217 eV
Uncorrected energy = -38.9097 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -40.9217 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)