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-1.704 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.610 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 252.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 173.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 176.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 235.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 222.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 213.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 346.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 320.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 247.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 222.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 74.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 266.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 222.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 222.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 272.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 321.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 346.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 213.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 320.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 320.1 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 299.3 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 99.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 198.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 168.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 346.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 320.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 263.5 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 235.3 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 235.3 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 235.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 160.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 160.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 346.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 235.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 297.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 320.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 235.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 99.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 272.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 371.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 222.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoCuS2 (mp-12453) | 0.0584 | 0.000 | 3 |
TmCuS2 (mp-12455) | 0.0858 | 0.000 | 3 |
YCuS2 (mp-10533) | 0.0515 | 0.000 | 3 |
YCuS2 (mp-12843) | 0.0608 | 0.000 | 3 |
ErCuS2 (mp-12454) | 0.0600 | 0.000 | 3 |
LiMn3OF5 (mp-767199) | 0.6066 | 0.071 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.6033 | 0.089 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.5687 | 0.015 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5943 | 0.128 | 4 |
ScAlCO (mp-1080747) | 0.5160 | 0.000 | 4 |
Y2O3 (mp-775906) | 0.5757 | 0.063 | 2 |
Fe2O3 (mp-715276) | 0.5405 | 0.086 | 2 |
Fe2O3 (mp-542309) | 0.5625 | 0.131 | 2 |
Al2O3 (mp-1938) | 0.5272 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.5686 | 0.032 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.7365 | 0.264 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7217 | 0.088 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.7199 | 0.083 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.7279 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6854 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Cu_pv S |
Final Energy/Atom-5.6169 eV |
Corrected Energy-93.8945 eV
Uncorrected energy = -89.8705 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -93.8945 eV
|
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)