Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.610 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu4Se3O10 + YSeClO3 + CuO |
Band Gap0.243 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 225.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 202.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 121.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 303.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 75.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 180.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 121.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 243.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 202.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 270.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 225.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 243.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 303.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 315.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 45.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 303.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 202.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 45.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 67.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 182.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 182.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 304.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 304.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 225.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 243.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 243.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 304.8 |
BN (mp-984) | <1 0 1> | <0 1 1> | 303.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 303.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 304.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 315.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 135.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 243.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 303.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 243.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 243.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 243.8 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 91.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 304.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 225.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 182.9 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 243.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 304.8 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 304.8 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cu_pv Se Cl O |
Final Energy/Atom-5.6754 eV |
Corrected Energy-182.4808 eV
Uncorrected energy = -170.2608 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -182.4808 eV
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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)