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-1.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SeO4 + H2O |
Band Gap4.021 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 [4] |
HallP 2yb |
Point Group2 |
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%)
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 0 1> | 145.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 133.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 259.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 323.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 312.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 312.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 261.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 140.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 217.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 43.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 304.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 312.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 223.0 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 133.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 177.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 203.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 223.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 133.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 234.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 319.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 323.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 323.8 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 223.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 130.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 89.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 261.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 203.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 261.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 275.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 275.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 234.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 89.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 267.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 203.2 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 89.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 290.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 234.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 304.8 |
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 | -0.02406 | 0.00000 | -0.08784 |
0.10670 | 0.72182 | 0.16085 | 0.00000 | -0.10039 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.04289 | 0.00000 | -0.06938 |
Piezoelectric Modulus ‖eij‖max0.75390 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.38 | 0.00 | 0.03 |
0.00 | 2.47 | 0.00 |
0.03 | 0.00 | 2.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.86 | 0.00 | 0.43 |
0.00 | 7.05 | 0.00 |
0.43 | 0.00 | 4.81 |
Polycrystalline dielectric constant
εpoly∞
2.41
|
Polycrystalline dielectric constant
εpoly
5.57
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PHN2 (mp-35220) | 0.6734 | 0.002 | 3 |
PHN2 (mp-697139) | 0.5837 | 0.000 | 3 |
Li2Cr2O7 (mp-772666) | 0.6901 | 0.079 | 3 |
Sn4P2O9 (mp-561545) | 0.6495 | 0.006 | 3 |
Li4P2O7 (mp-1020666) | 0.7073 | 0.620 | 3 |
Li2H2SO5 (mp-23849) | 0.2495 | 0.011 | 4 |
LiBiB2O5 (mp-768812) | 0.5393 | 0.067 | 4 |
Li2H2SeO5 (mp-753960) | 0.3410 | 0.021 | 4 |
H10C2N2O5 (mp-697408) | 0.5940 | 0.026 | 4 |
Be3P2(H2O5)2 (mp-24674) | 0.4830 | 0.000 | 4 |
C37F21 (mp-555948) | 0.7470 | 0.233 | 2 |
LiFePH2O5 (mp-780206) | 0.3880 | 0.024 | 5 |
LiZnAsH2O5 (mp-774651) | 0.2527 | 0.022 | 5 |
LiFePH2O5 (mp-850403) | 0.3794 | 0.198 | 5 |
LiAlSiH2O5 (mp-697020) | 0.3035 | 0.013 | 5 |
LiZnPH2O5 (mp-703550) | 0.3686 | 0.022 | 5 |
Zn3P3H10C2NO13 (mp-709326) | 0.6858 | 0.250 | 6 |
KLiPH2O4F (mp-690708) | 0.6327 | 0.038 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.5404 | 0.029 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6570 | 0.009 | 6 |
KP2H8SN7O2 (mp-707368) | 0.6544 | 0.071 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7078 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv H Se O |
Final Energy/Atom-5.2113 eV |
Corrected Energy-111.2494 eV
-111.2494 eV = -104.2265 eV (uncorrected energy) - 7.0229 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)