Final Magnetic Moment0.140 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-2.877 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + LiTiO2 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.6 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 195.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 280.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 171.4 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 195.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 178.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 178.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 254.7 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 130.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 178.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 178.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 293.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 287.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 195.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 279.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 318.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 178.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 260.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.9 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 244.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 307.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 279.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 295.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 287.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 293.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 342.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 280.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 255.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 254.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 223.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 178.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 254.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 223.6 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 244.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 254.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 230.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 254.7 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 260.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 221.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 191.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 153.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 293.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 279.4 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 81.6 |
BN (mp-984) | <1 1 0> | <1 -1 -1> | 263.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2BiO3 (mp-780656) | 0.2597 | 0.001 | 3 |
LiMnO2 (mp-772021) | 0.2374 | 0.050 | 3 |
Li7Mn5O12 (mp-771616) | 0.2771 | 0.022 | 3 |
LiMnO2 (mp-780161) | 0.3006 | 0.988 | 3 |
Na2BiO3 (mp-761686) | 0.2882 | 0.000 | 3 |
Li9Fe5(SiO8)2 (mp-767668) | 0.1982 | 0.061 | 4 |
Li3CrSiO5 (mp-765411) | 0.2141 | 0.078 | 4 |
Li9V5(SiO8)2 (mp-767624) | 0.1471 | 0.059 | 4 |
Li9Cr5(SiO8)2 (mp-761419) | 0.1918 | 0.061 | 4 |
Li3SiNiO5 (mp-772067) | 0.2201 | 0.068 | 4 |
Te2Au (mp-1662) | 0.6083 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3165 | 0.000 | 2 |
Te2Au (mp-571547) | 0.6409 | 0.010 | 2 |
BaO (mp-776658) | 0.4550 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5358 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5160 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv Si O |
Final Energy/Atom-7.1094 eV |
Corrected Energy-238.4926 eV
Uncorrected energy = -227.5006 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -238.4926 eV
|
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)