Final Magnetic Moment0.000 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-1.703 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyCuS2 |
Band Gap1.635 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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) | <1 0 0> | <0 1 0> | 213.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 173.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 176.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 235.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 213.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 347.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 320.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 247.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 223.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 74.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 266.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 223.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 223.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 272.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 322.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 347.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 213.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 322.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 320.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 320.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 198.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 168.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 347.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 320.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 160.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 160.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 297.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 247.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 235.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 99.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 223.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 322.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 99.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 99.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 223.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 263.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 253.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 266.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 253.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.9 |
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 |
---|---|---|---|
HoCuS2 (mp-12453) | 0.1013 | 0.000 | 3 |
HoCuS2 (mp-560611) | 0.0648 | 0.001 | 3 |
YCuS2 (mp-10533) | 0.0865 | 0.000 | 3 |
YCuS2 (mp-12843) | 0.0732 | 0.000 | 3 |
DyCuS2 (mp-555044) | 0.1073 | 0.000 | 3 |
Li3Nb4NiO12 (mp-772009) | 0.5756 | 0.089 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.5499 | 0.015 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5822 | 0.128 | 4 |
ScAlCO (mp-1080747) | 0.5494 | 0.000 | 4 |
LiCoOF2 (mp-849507) | 0.5804 | 0.345 | 4 |
Y2O3 (mp-775906) | 0.5599 | 0.063 | 2 |
Fe2O3 (mp-715276) | 0.5219 | 0.086 | 2 |
Fe2O3 (mp-542309) | 0.5439 | 0.131 | 2 |
Al2O3 (mp-1938) | 0.5055 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.5499 | 0.032 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.7303 | 1.075 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7189 | 0.088 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.7204 | 0.083 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.7278 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6808 | 0.089 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Cu_pv S |
Final Energy/Atom-5.6163 eV |
Corrected Energy-95.1692 eV
-95.1692 eV = -89.8615 eV (uncorrected energy) - 5.3077 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)