Final Magnetic Moment0.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.525 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. |
Density4.64 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 1 1> | 0.000 | 268.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.002 | 174.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.003 | 75.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.004 | 174.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.006 | 324.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.009 | 199.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.010 | 199.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.017 | 149.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.018 | 174.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.019 | 199.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.021 | 274.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.023 | 199.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 1> | 0.023 | 268.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.027 | 174.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.031 | 199.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.033 | 124.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.035 | 174.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.039 | 124.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.039 | 199.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.040 | 174.9 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.040 | 274.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.045 | 199.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 0.049 | 248.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 0.052 | 67.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.052 | 324.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.056 | 174.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.060 | 224.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.064 | 374.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.064 | 25.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.066 | 174.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.067 | 174.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.071 | 199.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.082 | 100.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.090 | 216.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.092 | 324.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.095 | 324.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.114 | 248.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.120 | 174.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.120 | 224.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.132 | 100.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.135 | 224.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.136 | 199.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.139 | 186.7 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.139 | 268.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.141 | 186.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.142 | 324.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.144 | 75.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.144 | 224.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.146 | 224.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.147 | 75.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
136 | 35 | 93 | 0 | 0 | 0 |
35 | 131 | 16 | 0 | 0 | 0 |
93 | 16 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.6 | -2.9 | -10.9 | 0 | -0.0 | 0 |
-2.9 | 8.3 | 1.1 | 0 | 0.0 | 0 |
-10.9 | 1.1 | 15.5 | 0 | 0.0 | 0 |
0 | 0 | 0 | 67.8 | 0 | 0 |
-0.0 | 0.0 | 0.0 | 0 | 41.5 | 0 |
0 | 0 | 0 | 0 | 0 | 72.4 |
Shear Modulus GV27 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy1.92 |
Poisson's Ratio0.36 |
Explore more synthesis descriptions for materials of composition CuS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv S |
Final Energy/Atom-4.3116 eV |
Corrected Energy-55.7195 eV
-55.7195 eV = -51.7388 eV (uncorrected energy) - 3.9808 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)