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-2.893 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.369 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnF4 |
Band Gap2.785 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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 1> | <0 0 1> | 310.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 232.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 62.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 298.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 135.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 186.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 252.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 232.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 160.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 56.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 232.3 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 151.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 154.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 227.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 162.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 325.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 151.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 169.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 310.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 56.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.1 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 227.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 189.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 240.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 189.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 81.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 151.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 282.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 229.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 232.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 227.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 244.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 151.5 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 216.9 |
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) |
|||||
---|---|---|---|---|---|
-0.20442 | 0.00000 | -0.16055 | 0.00000 | 0.16401 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.18648 | 0.00000 | -0.15887 |
0.04207 | -0.19728 | -0.10853 | 0.00000 | -0.06425 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.30750 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.52 | 0.00 | 0.03 |
0.00 | 2.39 | 0.00 |
0.03 | 0.00 | 2.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.61 | 0.00 | -0.35 |
0.00 | 20.76 | 0.00 |
-0.35 | 0.00 | 10.34 |
Polycrystalline dielectric constant
εpoly∞
2.51
|
Polycrystalline dielectric constant
εpoly
12.90
|
Refractive Index n1.58 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2AgF5 (mp-758134) | 0.5456 | 0.056 | 3 |
LiMnF4 (mp-763183) | 0.5439 | 0.034 | 3 |
MgCrF4 (mvc-16583) | 0.5020 | 0.259 | 3 |
YW3O8 (mvc-621) | 0.4786 | 0.165 | 3 |
LiAgF4 (mp-861245) | 0.4704 | 0.005 | 3 |
YRe(WO4)2 (mvc-664) | 0.4364 | 0.270 | 4 |
YNi(WO4)2 (mvc-680) | 0.5831 | 0.131 | 4 |
YCu(WO4)2 (mvc-16327) | 0.5737 | 0.033 | 4 |
YCr(WO4)2 (mvc-608) | 0.4539 | 0.109 | 4 |
YMo(WO4)2 (mvc-617) | 0.5296 | 0.127 | 4 |
AgF2 (mp-7715) | 0.6466 | 0.000 | 2 |
CrF2 (mp-554340) | 0.6268 | 0.000 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.6768 | 0.075 | 5 |
LaZnFeAgO6 (mvc-9045) | 0.7275 | 0.110 | 5 |
LaTaZnCrO6 (mvc-9887) | 0.6516 | 0.267 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv F |
Final Energy/Atom-5.0908 eV |
Corrected Energy-68.1221 eV
Uncorrected energy = -61.0901 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -68.1221 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)