Final Magnetic Moment0.017 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-3.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.527 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF2 + LiF |
Band Gap3.476 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 73.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 221.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 329.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 345.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 147.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 345.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 246.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 197.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 329.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 221.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 164.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 246.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 272.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 147.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 246.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 219.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 219.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 54.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 212.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 274.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 274.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 147.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 212.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 221.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 295.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 329.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 164.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 246.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 148.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 295.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 345.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 272.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 206.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 164.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 274.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 54.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 295.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 246.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 219.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 329.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 219.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 197.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 73.9 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13687 |
-0.10610 | -0.05144 | -0.24378 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.14126 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.27080 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.19 | 0.00 | 0.00 |
0.00 | 2.20 | 0.00 |
0.00 | 0.00 | 2.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.56 | 0.00 | 0.00 |
0.00 | 8.40 | 0.00 |
0.00 | 0.00 | 7.22 |
Polycrystalline dielectric constant
εpoly∞
2.19
|
Polycrystalline dielectric constant
εpoly
8.06
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlGaO3 (mp-772898) | 0.3126 | 0.028 | 3 |
AlGaO3 (mp-772187) | 0.3394 | 0.029 | 3 |
AlFeO3 (mvc-16243) | 0.3322 | 0.044 | 3 |
GaFeO3 (mp-649086) | 0.3296 | 0.524 | 3 |
AlFeO3 (mp-25693) | 0.3255 | 0.044 | 3 |
LiCoOF2 (mp-780318) | 0.4052 | 0.223 | 4 |
LiMnOF2 (mp-763885) | 0.4700 | 0.275 | 4 |
Li9V3(WO4)7 (mp-777624) | 0.5433 | 0.088 | 4 |
LiMnOF2 (mp-777099) | 0.5430 | 0.023 | 4 |
LiVOF2 (mp-765336) | 0.5478 | 0.054 | 4 |
Sc2O3 (mp-775837) | 0.4136 | 0.082 | 2 |
Mn2O3 (mp-771717) | 0.4293 | 0.088 | 2 |
Fe2O3 (mp-628327) | 0.3910 | 0.749 | 2 |
Al2O3 (mp-2254) | 0.3569 | 0.017 | 2 |
Fe2O3 (mp-715516) | 0.3670 | 0.749 | 2 |
LiMnPO4F (mp-762683) | 0.7109 | 0.211 | 5 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.7034 | 0.044 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6502 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6930 | 0.007 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.6612 | 0.024 | 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-5.2710 eV |
Corrected Energy-224.2866 eV
-224.2866 eV = -210.8398 eV (uncorrected energy) - 13.4468 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)