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 OrderingAFM |
Formation Energy / Atom-2.700 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + MnF2 + LiF |
Band Gap1.487 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 312.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 243.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 139.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 173.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 208.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 312.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 139.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 173.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 98.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 312.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 208.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 312.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 34.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 347.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 243.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 98.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 139.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 243.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 312.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 312.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 312.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 312.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 173.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 277.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 312.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 243.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 312.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 208.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 196.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 98.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 98.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 170.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 347.4 |
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 | 0.00000 | -0.19536 | -0.17587 |
-0.17587 | 0.17587 | 0.00000 | -0.19537 | 0.00000 | 0.00000 |
-0.01963 | -0.01963 | 0.16775 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.31627 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.92 | 0.00 | -0.00 |
0.00 | 2.92 | -0.00 |
-0.00 | -0.00 | 2.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.29 | 0.00 | -0.00 |
0.00 | 9.29 | -0.00 |
-0.00 | -0.00 | 7.99 |
Polycrystalline dielectric constant
εpoly∞
2.87
|
Polycrystalline dielectric constant
εpoly
8.86
|
Refractive Index n1.69 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co7(SbO6)2 (mp-705595) | 0.2244 | 0.000 | 3 |
Co5RuO8 (mp-706529) | 0.2117 | 0.068 | 3 |
Ga3NO3 (mp-754781) | 0.1937 | 0.048 | 3 |
Zn(CuO2)2 (mvc-6542) | 0.2196 | 0.114 | 3 |
Mg(NiO2)2 (mvc-6914) | 0.2251 | 0.195 | 3 |
Li2Ni3TeO8 (mp-772379) | 0.2076 | 0.012 | 4 |
Li3Mn3OF7 (mp-764352) | 0.2324 | 0.060 | 4 |
Li2Fe3WO8 (mp-778766) | 0.2147 | 0.379 | 4 |
LiCo2OF3 (mp-765718) | 0.1421 | 0.536 | 4 |
Li2Ni3WO8 (mp-773467) | 0.2025 | 0.057 | 4 |
Fe3O4 (mp-715491) | 0.2389 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2709 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.3076 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.2435 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.2724 | 0.017 | 2 |
Li4Fe3Ni3(SbO8)2 (mp-761969) | 0.2775 | 0.168 | 5 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.2716 | 0.179 | 5 |
Li4Mn3Fe3(SbO8)2 (mp-775013) | 0.2692 | 6.473 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.2505 | 0.197 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.2636 | 0.063 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.7408 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7280 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7341 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7379 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7365 | 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-6.3253 eV |
Corrected Energy-99.3725 eV
Uncorrected energy = -88.5545 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 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -99.3725 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)