Final Magnetic Moment2.661 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.406 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. |
Density3.08 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 312.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 211.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 126.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 187.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 235.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 294.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 296.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 294.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 211.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 187.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 294.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 312.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 338.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 301.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 253.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 265.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 253.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 338.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 187.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 338.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 296.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 265.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 296.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 98.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 265.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 211.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 211.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 253.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 265.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 187.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 249.6 |
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 |
---|---|---|---|
As(IF3)2 (mp-558244) | 0.4925 | 0.000 | 3 |
RuXeF7 (mp-27288) | 0.5012 | 0.000 | 3 |
BaSb2F12 (mp-554765) | 0.5234 | 0.000 | 3 |
Rh(OF3)2 (mp-19790) | 0.4250 | 0.000 | 3 |
SbSNF6 (mp-683956) | 0.4461 | 0.101 | 4 |
SbTe(IF2)3 (mp-554942) | 0.4672 | 0.043 | 4 |
SbSe(BrF2)3 (mp-561328) | 0.4820 | 0.000 | 4 |
TeAs(BrF2)3 (mp-557570) | 0.4891 | 0.026 | 4 |
AsS(IF3)2 (mp-557628) | 0.4678 | 0.000 | 4 |
UF6 (mp-672341) | 0.4203 | 0.004 | 2 |
ReF6 (mp-1025374) | 0.6143 | 0.000 | 2 |
MoF6 (mp-558836) | 0.5975 | 0.005 | 2 |
MoF5 (mp-555649) | 0.5943 | 0.078 | 2 |
MoF5 (mp-608126) | 0.5963 | 0.078 | 2 |
Sb2RuC6(OF2)6 (mp-6891) | 0.5573 | 0.091 | 5 |
Sb2OsC6(OF2)6 (mp-6880) | 0.5556 | 0.078 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.5907 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.5956 | 0.084 | 5 |
FeSb2C6(OF2)6 (mp-19466) | 0.5695 | 0.309 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir Cl F |
Final Energy/Atom-3.4408 eV |
Corrected Energy-81.2405 eV
Uncorrected energy = -75.6965 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -81.2405 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)