Final Magnetic Moment4.000 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-1.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeBr2 + LiBr |
Band Gap0.030 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 309.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 213.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 259.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 212.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 247.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 106.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 86.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 309.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 172.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 212.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 247.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 122.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 309.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 172.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 86.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 212.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 259.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 260.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 309.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 247.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 247.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 212.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 309.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 212.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 309.7 |
BN (mp-984) | <0 0 1> | <0 1 1> | 212.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 172.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 172.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 172.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 212.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 259.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 185.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 185.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 259.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 259.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 137.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 309.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 212.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 212.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 247.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 309.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 259.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe(NiS2)2 (mp-673824) | 0.0798 | 0.092 | 3 |
Ga2NiO4 (mp-35236) | 0.0904 | 0.000 | 3 |
Fe2NiO4 (mp-35596) | 0.0958 | 0.000 | 3 |
Ga2NiO4 (mp-690465) | 0.0906 | 0.000 | 3 |
Mg(CoO2)2 (mvc-6910) | 0.1070 | 0.126 | 3 |
LiTiNbO4 (mp-774908) | 0.1072 | 0.117 | 4 |
Li2Fe3WO8 (mp-778766) | 0.1483 | 0.084 | 4 |
LiNbVO4 (mp-853154) | 0.1492 | 0.054 | 4 |
Li2Ni3WO8 (mp-773467) | 0.1590 | 0.057 | 4 |
Li2VFe3O8 (mp-771748) | 0.1635 | 0.079 | 4 |
Fe3O4 (mp-715490) | 0.1744 | 0.089 | 2 |
Fe3O4 (mp-542433) | 0.1684 | 0.072 | 2 |
Fe3O4 (mp-567124) | 0.1561 | 0.015 | 2 |
Fe3O4 (mp-650112) | 0.1689 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.1777 | 0.015 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2814 | 0.029 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2608 | 0.019 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2722 | 0.043 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2611 | 0.868 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.2759 | 0.831 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7445 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7325 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7404 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7384 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7449 | 0.661 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv Br |
Final Energy/Atom-3.7460 eV |
Corrected Energy-52.4443 eV
-52.4443 eV = -52.4443 eV (uncorrected energy)
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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)