Final Magnetic Moment0.008 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-0.665 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. |
Density8.09 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 124.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 292.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 124.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 124.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 143.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 249.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 179.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 82.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 312.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 270.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 187.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 248.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 249.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 179.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 292.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 248.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 312.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 97.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 165.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 165.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 255.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 322.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 179.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 358.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 187.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 187.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 292.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 286.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 179.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 187.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 286.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 215.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 248.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 165.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 286.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 270.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 250.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 270.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 270.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 179.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 165.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 250.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 307.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 179.2 |
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 |
---|---|---|---|
EuIn2Au (mp-639496) | 0.3114 | 0.000 | 3 |
CeIn2Pd (mp-21460) | 0.1824 | 0.033 | 3 |
ScGa2Ni (mp-11401) | 0.2400 | 0.000 | 3 |
LuGa2Ni (mp-1025552) | 0.2593 | 0.000 | 3 |
TmGa2Ni (mp-1025504) | 0.2998 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.6937 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.6693 | 0.000 | 4 |
SrCa2In2Ge (mp-619206) | 0.7342 | 0.106 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6723 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6686 | 0.000 | 4 |
CsSn (mp-571056) | 0.6063 | 0.000 | 2 |
Mg4Si3 (mp-1074307) | 0.5998 | 0.200 | 2 |
Zr2Cu (mp-1077372) | 0.6019 | 0.057 | 2 |
MgSi (mp-1073850) | 0.5624 | 0.177 | 2 |
MgBi2 (mp-1038896) | 0.5859 | 0.093 | 2 |
Rb (mp-656615) | 0.7449 | 0.023 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La In_d Pd |
Final Energy/Atom-4.5691 eV |
Corrected Energy-36.5529 eV
Uncorrected energy = -36.5529 eV
Corrected energy = -36.5529 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)