Final Magnetic Moment1.240 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.943 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2CuO4 + La(CuO2)2 + SrCuO2 + ZnO + La2O3 |
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 MauguinPm [6] |
HallP 2y |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 297.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 237.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 267.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 148.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 148.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 326.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 148.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 148.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 237.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 178.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 237.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 89.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 267.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 267.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 178.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 89.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 237.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 326.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 148.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 237.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 148.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 148.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 237.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 326.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 207.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 207.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 148.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 148.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 237.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 297.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 267.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 237.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 148.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 267.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 297.1 |
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 |
---|---|---|---|
La2CuO4 (mp-36480) | 0.4567 | 0.058 | 3 |
La2CuO4 (mp-673846) | 0.4881 | 0.078 | 3 |
Pr2CuO4 (mp-16115) | 0.5345 | 0.063 | 3 |
Nd2CuO4 (mp-15742) | 0.5975 | 0.076 | 3 |
La20Cu9O40 (mp-849992) | 0.5955 | 0.065 | 3 |
LiLa14(Cu3O14)2 (mp-774931) | 0.4593 | 0.051 | 4 |
LiLa20Cu9O40 (mp-774722) | 0.3852 | 0.052 | 4 |
Ca2YCoO5 (mvc-6196) | 0.4993 | 0.132 | 4 |
Sr2La14Zn3Cu5O32 (mp-695252) | 0.2189 | 0.070 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv La Zn Cu_pv O |
Final Energy/Atom-7.1809 eV |
Corrected Energy-636.9097 eV
-636.9097 eV = -603.1998 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)