Final Magnetic Moment0.002 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-1.529 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. |
Density6.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.154 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 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) | <0 0 1> | <0 1 0> | 296.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 275.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 275.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 339.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 208.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 138.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 127.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 69.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 277.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 339.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 84.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 69.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 277.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 212.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 138.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 169.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 296.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 69.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 147.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 151.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 277.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 138.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 208.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 169.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 254.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 69.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 339.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 169.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 339.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 275.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 151.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 277.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 296.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 141.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 296.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 147.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 127.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 212.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 277.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 138.9 |
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 |
---|---|---|---|
Li5BO4 (mp-768967) | 0.7106 | 0.034 | 3 |
Na4Ge2Te5 (mp-568060) | 0.6955 | 0.021 | 3 |
Sr3(SnP2)2 (mp-571291) | 0.6403 | 0.000 | 3 |
Na4Ge2Te5 (mp-28107) | 0.6231 | 0.000 | 3 |
Na5CrO4 (mp-780922) | 0.6949 | 0.094 | 3 |
BaDyCuTe3 (mp-9503) | 0.1007 | 0.000 | 4 |
BaYCuTe3 (mp-10336) | 0.1003 | 0.000 | 4 |
SrLuCuS3 (mp-13189) | 0.0915 | 0.000 | 4 |
BaGdCuTe3 (mp-1095273) | 0.1176 | 0.000 | 4 |
BaTbCuTe3 (mp-1095403) | 0.1024 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Lu_3 Cu_pv Se |
Final Energy/Atom-4.9954 eV |
Corrected Energy-62.7765 eV
Uncorrected energy = -59.9445 eV
Composition-based energy adjustment (-0.472 eV/atom x 6.0 atoms) = -2.8320 eV
Corrected energy = -62.7765 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)