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-1.382 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.175 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. |
Density1.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2S |
Band Gap3.305 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 173.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 213.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 216.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 213.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 195.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 338.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 307.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 278.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 334.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 92.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 185.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 250.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 278.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 160.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 290.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 250.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 307.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 223.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 338.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 193.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 278.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 111.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 173.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 145.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 223.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 48.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 307.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 278.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 139.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 120.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 173.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 307.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 173.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 111.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 247.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 31 | 6 | 0 | 0 | 2 |
31 | 65 | 5 | 0 | 0 | 3 |
6 | 5 | 123 | 0 | 0 | 1 |
0 | 0 | 0 | 21 | -0 | 0 |
0 | 0 | 0 | -0 | 21 | 0 |
2 | 3 | 1 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.2 | -8.7 | -0.5 | 0 | 0 | -0.9 |
-8.7 | 19.8 | -0.4 | 0 | 0 | -2.0 |
-0.5 | -0.4 | 8.1 | 0 | 0 | -0.2 |
0 | 0 | 0 | 47.6 | 0.7 | 0 |
0 | 0 | 0 | 0.7 | 48.4 | 0 |
-0.9 | -2.0 | -0.2 | 0 | 0 | 56.8 |
Shear Modulus GV26 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.88 | 0.00 | 0.00 |
0.00 | 4.04 | 0.00 |
0.00 | 0.00 | 3.88 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.11 | 0.00 | -0.00 |
0.00 | 8.02 | 0.00 |
-0.00 | 0.00 | 8.42 |
Polycrystalline dielectric constant
εpoly∞
3.93
|
Polycrystalline dielectric constant
εpoly
8.19
|
Refractive Index n1.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(NdS2)2 (mp-34459) | 0.7491 | 0.052 | 3 |
Ba(CeS2)2 (mp-38417) | 0.7432 | 0.049 | 3 |
Sr(YbS2)2 (mp-675445) | 0.7240 | 0.287 | 3 |
DyNbO4 (mp-1095339) | 0.6772 | 0.343 | 3 |
SmCuSeF (mp-22392) | 0.7116 | 0.391 | 4 |
MgAs (mp-973740) | 0.5251 | 0.149 | 2 |
ErH2 (mp-1018686) | 0.1696 | 0.208 | 2 |
LaPd2 (mp-1063255) | 0.6711 | 0.229 | 2 |
SmPd2 (mp-1063016) | 0.6675 | 0.308 | 2 |
CePd2 (mp-1063522) | 0.6694 | 0.276 | 2 |
H2 (mp-570752) | 0.7111 | 0.000 | 1 |
Na (mp-1079952) | 0.6157 | 0.076 | 1 |
Explore more synthesis descriptions for materials of composition Li2S.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv S |
Final Energy/Atom-3.8125 eV |
Corrected Energy-24.2022 eV
-24.2022 eV = -22.8753 eV (uncorrected energy) - 1.3269 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)