Final Magnetic Moment0.079 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-0.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.307 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd(GaS2)2 + Cd(InS2)2 |
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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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) | <0 0 1> | <0 0 1> | 99.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 271.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 57.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 242.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 299.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 356.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 299.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 256.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 270.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 342.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 228.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 114.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 356.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 256.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 114.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 270.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 142.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 228.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 270.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 213.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 154.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 185.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 178.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 270.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 268.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 114.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 356.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 89.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 257.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 267.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 228.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
58 | 26 | 38 | -4 | 0 | 0 |
26 | 58 | 38 | 4 | 0 | 0 |
38 | 38 | 13 | 0 | 0 | 0 |
-4 | 4 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | -4 |
0 | 0 | 0 | 0 | -4 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -20.6 | 21.4 | 8.6 | 0 | 0 |
-20.6 | 13.3 | 21.4 | -8.6 | 0 | 0 |
21.4 | 21.4 | -47.8 | 0 | 0 | 0 |
8.6 | -8.6 | 0 | 64.3 | 0 | 0 |
0 | 0 | 0 | 0 | 64.3 | 17.2 |
0 | 0 | 0 | 0 | 17.2 | 67.9 |
Shear Modulus GV12 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy-3.53 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd In_d Ga_d S |
Final Energy/Atom-3.6520 eV |
Corrected Energy-28.2177 eV
-28.2177 eV = -25.5638 eV (uncorrected energy) - 2.6538 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)