Final Magnetic Moment0.002 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-0.440 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuS2 |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 283.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 302.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 250.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 199.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 161.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 166.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 235.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 214.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 213.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 213.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 262.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 322.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 282.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 250.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 273.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 235.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 100.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 133.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 161.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 88.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 166.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 207.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 291.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 255.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 250.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 153.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 179.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 188.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 71.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 264.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 266.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 266.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 262.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 322.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 282.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 181.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 221.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 255.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 107.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 199.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 161.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 262.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 47.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 355.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 181.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 179.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 292.1 |
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 |
---|---|---|---|
Li2WS4 (mp-753195) | 0.5927 | 0.034 | 3 |
LiAg2F4 (mp-752948) | 0.5544 | 0.118 | 3 |
Li2MnF4 (mp-763348) | 0.6119 | 0.102 | 3 |
Zn3(AsO3)2 (mp-27580) | 0.6371 | 0.000 | 3 |
Ag3AsS3 (mp-555843) | 0.6114 | 0.021 | 3 |
LiCoSiO4 (mp-762221) | 0.6514 | 0.085 | 4 |
LiCoSiO4 (mp-779191) | 0.6634 | 0.076 | 4 |
LiFeSiO4 (mp-763635) | 0.6555 | 0.035 | 4 |
LiCoSiO4 (mp-543100) | 0.6532 | 0.072 | 4 |
LiZnPS4 (mp-11175) | 0.6235 | 0.000 | 4 |
Si3N4 (mp-603694) | 0.7051 | 0.744 | 2 |
CN2 (mp-1077595) | 0.7250 | 0.691 | 2 |
In5S4 (mp-22846) | 0.6944 | 0.079 | 2 |
Li4Ga3Si3IO12 (mp-557112) | 0.6644 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.6837 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.7027 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6879 | 0.000 | 5 |
Mn4Be3Ge3SeO12 (mp-25766) | 0.7047 | 0.000 | 5 |
C (mp-680372) | 0.6686 | 0.407 | 1 |
C (mp-568410) | 0.6653 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv S |
Final Energy/Atom-4.1217 eV |
Corrected Energy-13.6919 eV
-13.6919 eV = -12.3650 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)