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 OrderingFiM |
Formation Energy / Atom-2.914 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + MnF2 + LiF |
Band Gap1.188 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 283.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 181.4 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 148.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 283.4 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 185.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 145.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 220.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 126.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 157.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 290.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 188.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 181.4 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 130.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 225.2 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 -1> | 111.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 145.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 254.0 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 195.4 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 283.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 326.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 152.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 253.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 290.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 202.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 181.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 225.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 239.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 298.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 145.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 298.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 64.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 160.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 290.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 321.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 64.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 181.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 283.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 181.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 157.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 50.7 |
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) |
|||||
---|---|---|---|---|---|
-0.12230 | -0.05380 | -0.08682 | -0.04830 | -0.02591 | 0.10782 |
0.07169 | -0.01803 | -0.04250 | -0.06698 | -0.08607 | -0.06587 |
-0.01199 | -0.10417 | -0.07321 | -0.00733 | 0.03382 | -0.10494 |
Piezoelectric Modulus ‖eij‖max0.20479 C/m2 |
Crystallographic Direction vmax |
---|
-4.00000 |
1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.30 | -0.07 | -0.08 |
-0.07 | 2.82 | 0.36 |
-0.08 | 0.36 | 2.63 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.21 | -0.72 | -0.08 |
-0.72 | 7.49 | 0.79 |
-0.08 | 0.79 | 7.14 |
Polycrystalline dielectric constant
εpoly∞
2.58
|
Polycrystalline dielectric constant
εpoly
7.28
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co7(SbO6)2 (mp-705595) | 0.1715 | 0.000 | 3 |
Li2FeF4 (mp-850092) | 0.1779 | 0.344 | 3 |
Mg2TiO4 (mp-676979) | 0.1698 | 0.034 | 3 |
Li2VF4 (mp-778060) | 0.1765 | 0.151 | 3 |
Mg2TiO4 (mp-677628) | 0.1815 | 0.033 | 3 |
Li4V2OF7 (mp-765046) | 0.1599 | 0.054 | 4 |
Li5Fe7O3F13 (mp-851009) | 0.1738 | 0.077 | 4 |
Li3Fe3OF7 (mp-764593) | 0.1674 | 0.568 | 4 |
Li3Zn(Fe5O8)4 (mp-771780) | 0.1787 | 0.068 | 4 |
Li3Co3OF7 (mp-764203) | 0.1665 | 0.040 | 4 |
Fe3O4 (mp-715491) | 0.2223 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2636 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2269 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.2466 | 0.017 | 2 |
Fe3O4 (mp-716052) | 0.2622 | 0.781 | 2 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.2022 | 0.179 | 5 |
Li4Cr3Fe3(SnO8)2 (mp-775073) | 0.2160 | 1.088 | 5 |
Li4Mn3Ni3(SbO8)2 (mp-770685) | 0.2143 | 0.043 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.2078 | 0.197 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.2139 | 0.063 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6570 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6425 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6506 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6554 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6545 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.5412 eV |
Corrected Energy-169.6690 eV
Uncorrected energy = -155.1550 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 14.0 atoms) = -6.4680 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -169.6690 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)