Final Magnetic Moment0.001 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-0.413 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiB3 + Li3BO3 + Li2O |
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%)
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 -1> | 236.3 |
InP (mp-20351) | <1 1 1> | <1 0 -1> | 236.3 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 289.6 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 57.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 57.9 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 231.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 268.1 |
Si (mp-149) | <1 0 0> | <1 1 0> | 268.1 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 57.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 134.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 303.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 233.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 268.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 303.4 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 231.7 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 291.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 57.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 337.1 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 246.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 231.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 246.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 268.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 134.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 67.4 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 231.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 303.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 269.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 303.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 57.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 201.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 231.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 268.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 134.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 231.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 168.6 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 268.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 291.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 291.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 268.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 231.7 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 231.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 268.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 303.4 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 231.7 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 233.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 303.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 291.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 231.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 303.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
292 | 12 | 67 | 0 | 2 | 0 |
12 | 369 | 15 | 0 | 1 | 0 |
67 | 15 | 302 | 0 | 4 | 0 |
0 | 0 | 0 | 54 | 0 | 4 |
2 | 1 | 4 | 0 | 114 | 0 |
0 | 0 | 0 | 4 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -0.1 | -0.8 | 0 | -0.1 | 0 |
-0.1 | 2.7 | -0.1 | 0 | 0 | 0 |
-0.8 | -0.1 | 3.5 | 0 | -0.1 | 0 |
0 | 0 | 0 | 18.6 | 0 | -1.4 |
-0.1 | 0 | -0.1 | 0 | 8.8 | 0 |
0 | 0 | 0 | -1.4 | 0 | 21.1 |
Shear Modulus GV101 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy1.36 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv B O |
Final Energy/Atom-5.7145 eV |
Corrected Energy-149.2796 eV
-149.2796 eV = -148.5773 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
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)