Final Magnetic Moment1.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CuO3 + LiCuO |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | <1 1 0> | 176.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 244.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 244.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 176.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 108.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 298.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 204.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 162.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 233.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 347.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 228.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 262.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 116.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 189.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 136.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 315.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 87.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 109.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 244.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 228.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 162.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 315.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 109.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 233.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 347.6 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 262.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 262.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 233.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 162.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 116.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 116.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 315.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 116.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 116.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
129 | 49 | 26 | 0 | 0 | 0 |
49 | 168 | 68 | 0 | 0 | 0 |
26 | 68 | 249 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -2.4 | -0.3 | 0 | 0 | 0 |
-2.4 | 7.4 | -1.7 | 0 | 0 | 0 |
-0.3 | -1.7 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 17.3 | 0 | 0 |
0 | 0 | 0 | 0 | 28.8 | 0 |
0 | 0 | 0 | 0 | 0 | 49.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy1.46 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2FeO2 (mp-774096) | 0.1315 | 0.000 | 3 |
Li5AuO4 (mp-757242) | 0.1932 | 0.001 | 3 |
Li2PdO2 (mp-7608) | 0.2457 | 0.000 | 3 |
Li2NiO2 (mp-19183) | 0.1420 | 0.103 | 3 |
Li2CuO2 (mp-990552) | 0.0567 | 0.014 | 3 |
Li5NiO3F (mp-765386) | 0.2806 | 0.095 | 4 |
Li5CoO3F (mp-763995) | 0.2948 | 0.143 | 4 |
Li5MnO3F (mp-763818) | 0.4441 | 0.073 | 4 |
Li2Ni4OF8 (mp-766659) | 0.7133 | 0.138 | 4 |
Li5FeO3F (mp-764644) | 0.3188 | 0.045 | 4 |
Sc2Se3 (mp-684690) | 0.7109 | 0.034 | 2 |
Cr2O3 (mp-776999) | 0.6960 | 0.062 | 2 |
V3N4 (mp-1080199) | 0.7345 | 0.175 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv O |
Final Energy/Atom-4.9502 eV |
Corrected Energy-26.1248 eV
Uncorrected energy = -24.7508 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -26.1248 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)