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-0.368 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. |
Density8.59 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 1> | 232.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 256.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 96.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 264.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 256.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 146.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 182.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 96.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 321.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 329.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 329.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 96.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 109.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 256.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 321.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 329.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 292.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 292.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 292.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 292.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 321.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 182.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 182.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 182.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 182.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 192.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 292.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 256.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 219.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 105.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 128.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 256.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 103.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 96.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 96.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 329.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 193.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 329.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 109.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 146.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 211.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 128.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 264.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 329.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 182.8 |
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 |
---|---|---|---|
BaIn2Pd (mp-1025520) | 0.2179 | 0.000 | 3 |
YAl2Co (mp-16493) | 0.2967 | 0.000 | 3 |
BaIn2Rh (mp-11078) | 0.1879 | 0.000 | 3 |
BaIn2Pt (mp-21032) | 0.1782 | 0.000 | 3 |
SrMg2Pd (mp-1079853) | 0.3230 | 0.000 | 3 |
KSi (mp-1217) | 0.6242 | 0.000 | 2 |
KGe (mp-2146) | 0.6074 | 0.041 | 2 |
RbGe (mp-1888) | 0.6201 | 0.038 | 2 |
CsSn (mp-571056) | 0.5885 | 0.000 | 2 |
Mg3Si4 (mp-1075020) | 0.6083 | 0.229 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv In_d Ir |
Final Energy/Atom-4.4336 eV |
Corrected Energy-35.4688 eV
Uncorrected energy = -35.4688 eV
Corrected energy = -35.4688 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)