Final Magnetic Moment0.018 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-2.504 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.338 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 298.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 298.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 347.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 240.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 233.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 240.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 86.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 239.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 315.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 233.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 298.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 260.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 233.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 298.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 315.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 260.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 298.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 198.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 347.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 233.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 233.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 233.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 248.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 198.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 49.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 160.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 233.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 179.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 233.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 260.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 298.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 347.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 160.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 189.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 298.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 200.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 260.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 149.0 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 240.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 347.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 347.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 86.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 233.2 |
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 |
---|---|---|---|
NpIO5 (mp-30279) | 0.7139 | 0.000 | 3 |
HoSeClO3 (mp-23587) | 0.1017 | 0.000 | 4 |
DySeClO3 (mp-558257) | 0.1262 | 0.000 | 4 |
TmSeClO3 (mp-558516) | 0.0527 | 0.000 | 4 |
TbSeClO3 (mp-554903) | 0.1434 | 0.000 | 4 |
ErSeClO3 (mp-23086) | 0.0731 | 0.000 | 4 |
RbErSeCl2O3 (mp-557019) | 0.7315 | 0.000 | 5 |
CsYSeCl2O3 (mp-555160) | 0.6584 | 0.000 | 5 |
CsTmSeCl2O3 (mp-556414) | 0.6232 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Se Cl O |
Final Energy/Atom-6.1723 eV |
Corrected Energy-158.8353 eV
Uncorrected energy = -148.1353 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -158.8353 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)