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-0.855 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. |
Density9.12 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 Classificationtrivial*
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SubclassificationLCEBR†
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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) | <1 0 0> | <1 0 0> | 216.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 211.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 247.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 270.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 310.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 263.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 163.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 324.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 211.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 76.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 76.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 158.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 244.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 230.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 310.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 247.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 296.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 244.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 162.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 307.0 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 230.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.1 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 296.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 270.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 230.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 230.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 230.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 211.1 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 162.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 211.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 211.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 230.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 247.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 324.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 211.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 310.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 158.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 310.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 211.1 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 197.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 310.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 62.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 263.9 |
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 |
---|---|---|---|
Y(BIr)4 (mp-981396) | 0.5375 | 0.000 | 3 |
Tb(BIr)4 (mp-978921) | 0.5335 | 0.000 | 3 |
Nd(BIr)4 (mp-9584) | 0.5392 | 0.000 | 3 |
Ba(SiRh)2 (mp-18655) | 0.1139 | 0.000 | 3 |
Ba(GaPt)2 (mp-504985) | 0.3343 | 0.000 | 3 |
K2Li3CrO4 (mp-767808) | 0.7056 | 0.137 | 4 |
K2Li3MnO4 (mp-773442) | 0.7007 | 0.174 | 4 |
CaBiClO2 (mp-553025) | 0.6505 | 0.000 | 4 |
KNaZnO2 (mp-557183) | 0.5866 | 0.000 | 4 |
Ag2IOF (mp-1079461) | 0.6330 | 0.604 | 4 |
Sn3P4 (mp-684588) | 0.6871 | 0.211 | 2 |
MgSi2 (mp-1073371) | 0.7420 | 0.195 | 2 |
MgSi2 (mp-1073530) | 0.7154 | 0.234 | 2 |
Si (mp-676011) | 0.6573 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Si Ir |
Final Energy/Atom-6.9430 eV |
Corrected Energy-138.2927 eV
Uncorrected energy = -138.8607 eV
Composition-based energy adjustment (0.071 eV/atom x 8.0 atoms) = 0.5680 eV
Corrected energy = -138.2927 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)