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-0.540 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. |
Density4.22 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 MauguinPnnm [58] |
Hall-P 2 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 129.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 302.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 129.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 129.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 106.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 191.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 191.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 246.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 127.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 129.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 194.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 206.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 191.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 55.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 275.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 189.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 275.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 247.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 191.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 275.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 246.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 220.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 194.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 328.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 63.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 206.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 173.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 97.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 173.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.6 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 109.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 109.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 148.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 192.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 255.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 137.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 129.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 54.8 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCu3S8 (mp-685605) | 0.3155 | 0.019 | 3 |
NiPS (mp-505820) | 0.4483 | 0.000 | 3 |
CoAsS (mp-553946) | 0.3661 | 0.000 | 3 |
Fe3(CuS5)2 (mp-532329) | 0.4652 | 0.044 | 3 |
AsPdS (mp-10848) | 0.3815 | 0.000 | 3 |
LiMnSbO4 (mp-773720) | 0.6161 | 0.024 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5994 | 0.214 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.6213 | 0.031 | 4 |
LiCrSiO4 (mp-765908) | 0.5595 | 0.054 | 4 |
LiVSiO4 (mp-761613) | 0.5660 | 0.069 | 4 |
NiS2 (mp-849059) | 0.1567 | 0.021 | 2 |
MnS2 (mp-850029) | 0.3130 | 0.111 | 2 |
CuS2 (mp-1068) | 0.3122 | 0.004 | 2 |
CuSe2 (mp-2000) | 0.2324 | 0.000 | 2 |
CdSe2 (mp-1095493) | 0.3055 | 0.080 | 2 |
Li2VNi(PO4)2 (mp-761302) | 0.7493 | 0.055 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.7453 | 0.002 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv S |
Final Energy/Atom-4.2214 eV |
Corrected Energy-27.9821 eV
-27.9821 eV = -25.3283 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)