Final Magnetic Moment5.000 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-2.998 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF2 + LiF |
Band Gap4.047 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 MauguinP42m [111] |
HallP 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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) | <0 0 1> | <1 0 0> | 331.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 218.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 198.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 280.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 280.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 198.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 280.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 330.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 38.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 343.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 31.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 343.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 291.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 331.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 187.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 257.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 280.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 286.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 220.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 323.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 286.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 220.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 155.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 331.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 280.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 77.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 88.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 294.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 249.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 294.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 147.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 264.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 155.4 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.54400 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.54400 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.31038 |
Piezoelectric Modulus ‖eij‖max0.54400 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.91 | 0.00 | 0.00 |
0.00 | 1.91 | 0.00 |
0.00 | 0.00 | 2.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.86 | 0.00 | 0.00 |
0.00 | 4.86 | 0.00 |
0.00 | 0.00 | 4.69 |
Polycrystalline dielectric constant
εpoly∞
1.95
|
Polycrystalline dielectric constant
εpoly
4.81
|
Refractive Index n1.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2FeF4 (mp-777130) | 0.5373 | 0.091 | 3 |
Ga4GeS4 (mp-531297) | 0.5553 | 0.030 | 3 |
Cu2HgI4 (mp-568598) | 0.5503 | 0.002 | 3 |
Li2MnF4 (mp-763098) | 0.4843 | 0.093 | 3 |
Ca2SnS4 (mp-866922) | 0.5213 | 0.194 | 3 |
LiFeSiO4 (mp-861551) | 0.4748 | 0.080 | 4 |
LiCoSiO4 (mp-762221) | 0.4663 | 0.085 | 4 |
LiCoGeO4 (mp-773778) | 0.4765 | 0.070 | 4 |
LiCoSiO4 (mp-779191) | 0.4659 | 0.076 | 4 |
Li4Fe3(SiO4)3 (mp-778793) | 0.4787 | 0.101 | 4 |
CuS2 (mp-684604) | 0.6119 | 0.100 | 2 |
C3N4 (mp-571653) | 0.7099 | 0.484 | 2 |
B2O (mp-614006) | 0.6699 | 0.925 | 2 |
CuP10 (mp-606644) | 0.7345 | 0.000 | 2 |
In5S4 (mp-22846) | 0.6972 | 0.079 | 2 |
Li4Ga3Si3IO12 (mp-557112) | 0.6080 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.6382 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6317 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6259 | 0.000 | 5 |
Mn4Be3Ge3SO12 (mp-25772) | 0.6389 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6532 | 0.003 | 6 |
C (mp-568410) | 0.6973 | 0.507 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv F |
Final Energy/Atom-5.4239 eV |
Corrected Energy-39.6485 eV
-39.6485 eV = -37.9676 eV (uncorrected energy) - 1.6809 eV (MP Advanced 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)