Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi9Mn14O32 + Li2WO4 + Li11Mn13O32 + WO3 + TiO2 |
Band Gap1.105 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 275.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 82.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 228.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 194.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 302.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 226.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 248.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 303.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 248.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 242.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 303.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 82.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 317.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 145.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 137.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 314.2 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 317.7 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 136.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 136.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 279.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 190.2 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 136.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 45.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.6 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 226.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 190.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 319.5 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 302.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 220.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 90.8 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 226.9 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 272.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 272.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 302.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 303.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 137.9 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 114.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 152.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 190.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 359.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 242.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 275.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.03933 | -0.13217 | 0.13971 | -0.01381 | -0.08472 | 2.60064 |
-0.17125 | 2.19645 | -1.75519 | -2.14892 | -0.02458 | -0.20629 |
1.96315 | 0.10918 | -2.34673 | 1.43947 | -0.08334 | 0.08490 |
Piezoelectric Modulus ‖eij‖max3.63916 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-1.00000 |
-10.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.90 | -0.03 | 0.00 |
-0.03 | 7.23 | -0.24 |
0.00 | -0.24 | 7.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
43.06 | -1.62 | 0.12 |
-1.62 | 66.84 | -17.60 |
0.12 | -17.60 | 56.02 |
Polycrystalline dielectric constant
εpoly∞
7.06
|
Polycrystalline dielectric constant
εpoly
55.31
|
Refractive Index n2.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiReO3 (mp-8189) | 0.3636 | 0.075 | 3 |
Li3FeF6 (mp-777488) | 0.4009 | 0.203 | 3 |
ZnGeO3 (mp-1020631) | 0.3626 | 0.107 | 3 |
LaSmO3 (mp-778450) | 0.3946 | 0.067 | 3 |
LiOsO3 (mp-1078358) | 0.3841 | 0.000 | 3 |
Li4Sb(TeO4)3 (mp-753363) | 0.1940 | 0.097 | 4 |
Li2FeWO6 (mp-776913) | 0.1975 | 0.086 | 4 |
Li2CrWO6 (mp-774149) | 0.1797 | 0.070 | 4 |
TiZn2WO6 (mvc-5957) | 0.2119 | 0.134 | 4 |
Li2MnWO6 (mp-776740) | 0.1964 | 0.052 | 4 |
Te2Ir (mp-569388) | 0.4353 | 0.000 | 2 |
V3O5 (mp-542441) | 0.4738 | 0.029 | 2 |
Mn5O8 (mp-18922) | 0.4419 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.4581 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.4317 | 0.009 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.1558 | 0.050 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.1336 | 0.070 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.2805 | 0.058 | 5 |
Li4VCr(TeO6)2 (mp-771088) | 0.2278 | 0.068 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2272 | 0.081 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv W_pv O |
Final Energy/Atom-6.9752 eV |
Corrected Energy-316.5859 eV
Uncorrected energy = -279.0099 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -316.5859 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)