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 OrderingAFM |
Formation Energy / Atom-2.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom3.405 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. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2WO4 + LiSbO3 + WO3 + O2 + Li3Fe2SbO6 |
Band Gap2.116 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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 253.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 -1> | 248.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.2 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 198.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 116.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 324.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 327.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 231.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 231.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 139.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.9 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 49.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 245.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 204.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 272.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 148.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 155.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 324.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 231.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 139.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 84.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 231.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 278.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 139.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 327.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 324.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 308.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 321.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 225.4 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 198.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 155.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 366.2 |
Al (mp-134) | <1 0 0> | <1 1 1> | 308.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 309.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 311.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 309.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 28.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 99.3 |
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) |
|||||
---|---|---|---|---|---|
-0.01669 | 0.10979 | 0.02564 | -0.04077 | 0.03100 | 0.66989 |
0.07521 | 0.47016 | -0.39787 | 0.40674 | -0.02176 | 0.12744 |
-0.53856 | 0.03003 | 0.49985 | 0.20669 | 0.09398 | 0.09047 |
Piezoelectric Modulus ‖eij‖max0.84695 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.17 | -0.02 | -0.01 |
-0.02 | 5.38 | 0.17 |
-0.01 | 0.17 | 5.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.86 | -0.25 | 0.19 |
-0.25 | 31.16 | 5.79 |
0.19 | 5.79 | 27.20 |
Polycrystalline dielectric constant
εpoly∞
5.25
|
Polycrystalline dielectric constant
εpoly
27.07
|
Refractive Index n2.29 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiGa2O5 (mp-752733) | 0.3683 | 0.077 | 3 |
CrFe2O5 (mp-769927) | 0.3521 | 0.802 | 3 |
Li2FeF4 (mp-777471) | 0.3526 | 0.414 | 3 |
Li2FeF5 (mp-776886) | 0.3605 | 0.026 | 3 |
TiFe2O5 (mp-19255) | 0.3666 | 0.638 | 3 |
Li4Nb(TeO4)3 (mp-759998) | 0.3130 | 0.088 | 4 |
Li4Cr(WO4)3 (mp-778824) | 0.1265 | 0.123 | 4 |
Li4Fe(TeO4)3 (mp-777889) | 0.1373 | 0.214 | 4 |
Li4Fe(WO4)3 (mp-777225) | 0.1407 | 0.192 | 4 |
Ta2TiZn2O8 (mvc-2345) | 0.2990 | 0.159 | 4 |
V4O7 (mp-567080) | 0.3995 | 0.020 | 2 |
V3O5 (mp-622497) | 0.3959 | 0.004 | 2 |
V3O5 (mp-542441) | 0.4004 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.3661 | 0.007 | 2 |
Ti4O7 (mp-558097) | 0.3646 | 0.007 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.0918 | 0.036 | 5 |
Li4FeSb(TeO6)2 (mp-780741) | 0.1557 | 3.378 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.1407 | 0.067 | 5 |
Li4NbFe(TeO6)2 (mp-776914) | 0.1127 | 0.030 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.1486 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sb W_pv O |
Final Energy/Atom-6.4720 eV |
Corrected Energy-297.6320 eV
Uncorrected energy = -258.8800 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -297.6320 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)