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-2.063 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2H4(SO4)3 + Li2SO4 |
Band Gap5.962 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 137.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 301.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 181.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 233.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 223.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 78.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 228.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 181.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 60.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 120.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 181.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 233.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 223.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 275.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 233.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 60.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 301.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 155.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 181.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 315.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 252.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 181.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 228.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 315.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 228.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 315.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 182.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 181.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 275.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 196.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 149.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 315.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 252.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 320.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 233.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 223.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 189.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 275.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 74.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 354.5 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.15 | 0.00 | 0.01 |
0.00 | 2.30 | 0.00 |
0.01 | 0.00 | 2.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.21 | 0.00 | -0.33 |
0.00 | 5.33 | 0.00 |
-0.33 | 0.00 | 4.20 |
Polycrystalline dielectric constant
εpoly∞
2.20
|
Polycrystalline dielectric constant
εpoly
4.58
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PH3O4 (mp-23902) | 0.6054 | 0.000 | 3 |
Li2Cr2O7 (mp-769775) | 0.5200 | 0.039 | 3 |
PH3O4 (mp-626464) | 0.7091 | 0.023 | 3 |
SnGeO3 (mp-769144) | 0.7020 | 0.017 | 3 |
As3HO6 (mp-626378) | 0.6378 | 0.000 | 3 |
Li2Cr(SiO3)2 (mp-762399) | 0.6593 | 0.088 | 4 |
LiVTeO5 (mp-631247) | 0.6210 | 0.087 | 4 |
Li2H4(SO4)3 (mp-720254) | 0.3081 | 0.000 | 4 |
As2PHO6 (mp-707231) | 0.6494 | 0.042 | 4 |
CuP2(H2O3)2 (mp-730473) | 0.6478 | 0.196 | 4 |
SiO2 (mp-561301) | 0.6486 | 0.493 | 2 |
CeSe2 (mp-1080358) | 0.7336 | 0.551 | 2 |
CeSe2 (mp-1087554) | 0.7134 | 0.546 | 2 |
Li3Cr2P4HO14 (mp-767354) | 0.6640 | 0.053 | 5 |
LiFeP2H5O9 (mp-779238) | 0.7015 | 0.171 | 5 |
LiMnP2H5O9 (mp-778627) | 0.6890 | 0.231 | 5 |
NaPH4SO8 (mp-757203) | 0.6821 | 0.001 | 5 |
KZnP2H5O9 (mp-24654) | 0.6555 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv H S O |
Final Energy/Atom-5.7204 eV |
Corrected Energy-173.1747 eV
Uncorrected energy = -160.1707 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -173.1747 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)