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 / Atom-1.912 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.280 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. |
Density1.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CO3 + Li2O |
Band Gap2.984 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 350.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 239.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 252.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 350.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 151.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 100.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 302.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 257.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 217.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 151.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 311.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 350.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 186.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 272.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 155.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 350.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 100.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 201.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 31.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 116.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 194.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 155.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 217.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 50.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 252.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 239.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 217.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 93.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 217.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 208.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 138.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 272.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 248.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 31.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 124.0 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 1> | 252.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 350.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 194.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00162 | 0.00000 | -0.01823 |
-0.04348 | -0.09078 | -0.01402 | 0.00000 | 0.00334 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.01535 | 0.00000 | 0.00337 |
Piezoelectric Modulus ‖eij‖max0.10168 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
2.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.92 | 0.00 | -0.01 |
0.00 | 2.01 | 0.00 |
-0.01 | 0.00 | 1.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.83 | 0.00 | 0.03 |
0.00 | 5.01 | 0.00 |
0.03 | 0.00 | 2.52 |
Polycrystalline dielectric constant
εpoly∞
1.88
|
Polycrystalline dielectric constant
εpoly
3.79
|
Refractive Index n1.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na4CO4 (mp-546707) | 0.5955 | 0.142 | 3 |
Li4CO4 (mp-550498) | 0.4701 | 0.147 | 3 |
Li4CO4 (mp-551740) | 0.4602 | 0.145 | 3 |
AlBiCl6 (mp-672273) | 0.5979 | 0.000 | 3 |
P2Pb3O8 (mp-505799) | 0.6079 | 0.000 | 3 |
AlBiSeCl4 (mp-637206) | 0.6333 | 0.000 | 4 |
AlBiTeCl4 (mp-628665) | 0.6420 | 0.000 | 4 |
H4S(NO)2 (mp-642706) | 0.6602 | 0.110 | 4 |
La3CuS3O2 (mp-555681) | 0.6235 | 0.000 | 4 |
LiSnPO4 (mp-757590) | 0.6609 | 0.060 | 4 |
Ga2I3 (mp-636675) | 0.7083 | 0.000 | 2 |
H34C19 (mp-866659) | 0.6896 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7246 | 0.055 | 2 |
GaBr2 (mp-650841) | 0.5838 | 0.011 | 2 |
HgH3CSO3 (mp-738615) | 0.7138 | 0.230 | 5 |
KBiS(ClO2)2 (mp-23645) | 0.6617 | 0.000 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.6096 | 0.117 | 5 |
K2SiH4(NO)2 (mp-697910) | 0.7066 | 0.000 | 5 |
K3GeH2NO3 (mp-697540) | 0.6796 | 0.000 | 5 |
SiBHC3NCl2 (mp-698440) | 0.6979 | 0.908 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv C O |
Final Energy/Atom-5.6731 eV |
Corrected Energy-53.8667 eV
-53.8667 eV = -51.0575 eV (uncorrected energy) - 2.8092 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)