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-2.804 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAl(Si2O5)2 + LiAlSiO4 + H2O |
Band Gap4.899 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 207.9 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 268.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 349.9 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 303.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 87.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 193.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 207.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 303.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.5 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 303.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 185.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 207.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 231.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 87.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 134.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 87.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 43.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 38.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 262.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 131.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 245.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 77.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 154.5 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 134.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 303.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 309.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 306.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 138.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 306.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 218.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 131.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 349.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 226.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 245.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 218.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 277.2 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 303.8 |
Al (mp-134) | <1 1 1> | <0 1 0> | 87.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 134.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 69.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 227.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 306.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 134.4 |
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) |
|||||
---|---|---|---|---|---|
0.23769 | -0.04562 | -0.20653 | 0.00525 | 0.01824 | -0.04459 |
-0.05641 | 0.04222 | -0.03954 | -0.00678 | 0.06956 | 0.04979 |
0.00000 | 0.07746 | 0.04302 | -0.06555 | -0.13975 | 0.04554 |
Piezoelectric Modulus ‖eij‖max0.32877 C/m2 |
Crystallographic Direction vmax |
---|
-7.00000 |
1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.39 | 0.00 | 0.00 |
0.00 | 2.34 | -0.00 |
0.00 | -0.00 | 2.37 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.36 | 0.14 | 0.02 |
0.14 | 4.70 | 0.03 |
0.02 | 0.03 | 4.84 |
Polycrystalline dielectric constant
εpoly∞
2.37
|
Polycrystalline dielectric constant
εpoly
4.97
|
Refractive Index n1.54 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3H8(NO5)2 (mp-602511) | 0.6341 | 0.352 | 4 |
Li2H2SeO5 (mp-24165) | 0.6574 | 0.009 | 4 |
Zn2SiH2O5 (mp-643814) | 0.5669 | 0.018 | 4 |
Li2Cr2H4O9 (mp-744929) | 0.5095 | 0.065 | 4 |
Be3P2(H2O5)2 (mp-24674) | 0.5896 | 0.000 | 4 |
CrN2 (mp-1016063) | 0.7039 | 0.438 | 2 |
Si3O7 (mp-638900) | 0.6996 | 0.951 | 2 |
SiO2 (mp-673168) | 0.7051 | 0.681 | 2 |
NaSi2BH2O7 (mp-867930) | 0.5379 | 0.102 | 5 |
LiAlSiH2O5 (mp-604420) | 0.6300 | 0.105 | 5 |
LiMnPH2O5 (mp-779907) | 0.6662 | 0.040 | 5 |
LiAlSiH2O5 (mp-697020) | 0.6086 | 0.013 | 5 |
LiFePH2O5 (mp-780903) | 0.6225 | 0.205 | 5 |
Zn3P3H10C2NO13 (mp-709326) | 0.6887 | 0.250 | 6 |
Al4Zn4P8H13N3O32 (mp-693340) | 0.6149 | 0.019 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.6384 | 0.029 | 6 |
Al3P4H18C3N3O16 (mp-738697) | 0.7110 | 0.030 | 6 |
Al2P3H17C4(NO6)2 (mp-709723) | 0.6358 | 0.056 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Si H O |
Final Energy/Atom-6.8575 eV |
Corrected Energy-187.9126 eV
Uncorrected energy = -178.2946 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -187.9126 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)