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 / Atom0.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCu3 + Li |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <1 0 0> | <0 0 1> | 213.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 131.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 218.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 172.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 172.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 275.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 216.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 131.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 92.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 131.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 320.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 304.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 138.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 175.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 306.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 241.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 92.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 228.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 289.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 131.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 228.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 241.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 231.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 218.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 247.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 3 | 12 | 0 | 0 | 0 |
3 | 18 | 12 | 0 | 0 | 0 |
12 | 12 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
115.8 | 49.5 | -107.1 | 0 | 0 | 0 |
49.5 | 115.8 | -107.1 | 0 | 0 | 0 |
-107.1 | -107.1 | 194.1 | 0 | 0 | 0 |
0 | 0 | 0 | 49.8 | 0 | 0 |
0 | 0 | 0 | 0 | 49.8 | 0 |
0 | 0 | 0 | 0 | 0 | 80.9 |
Shear Modulus GV12 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy7.11 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0624 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0479 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0502 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0445 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0439 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1915 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3393 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3831 | 0.193 | 4 |
K3In (mp-982664) | 0.0000 | 0.123 | 2 |
Rb3Tl (mp-974758) | 0.0016 | 0.115 | 2 |
Na3Be (mp-977194) | 0.0016 | 0.510 | 2 |
NaRu3 (mp-977128) | 0.0016 | 0.814 | 2 |
Hf3Mg (mp-1094220) | 0.0016 | 0.084 | 2 |
Pr (mp-97) | 0.0443 | 0.008 | 1 |
Sc (mp-36) | 0.0468 | 0.049 | 1 |
Sm (mp-21377) | 0.0420 | 0.010 | 1 |
Hg (mp-753304) | 0.0461 | 0.012 | 1 |
Th (mp-37) | 0.0438 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv |
Final Energy/Atom-2.4461 eV |
Corrected Energy-9.7845 eV
-9.7845 eV = -9.7845 eV (uncorrected energy)
|
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)