Final Magnetic Moment0.033 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-2.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + LiF + CoF2 |
Band Gap2.638 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 111.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 298.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 161.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 53.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 190.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 215.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 114.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 267.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 152.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 223.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 190.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 223.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 161.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 190.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 267.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 214.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 322.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 107.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 269.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 305.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 185.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 223.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 148.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 217.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 223.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 161.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 268.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 268.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 343.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 269.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 214.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 148.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 149.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 297.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 161.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 334.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 271.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 322.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 215.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 334.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 260.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 268.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 53.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 297.3 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 268.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 114.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 268.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 148.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 161.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 215.8 |
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 |
---|---|---|---|
Sn2N2O (mp-766117) | 0.3052 | 0.068 | 3 |
Sn2N2O (mp-762250) | 0.3010 | 0.061 | 3 |
Sn2N2O (mp-773831) | 0.3202 | 0.059 | 3 |
Sn2N2O (mp-758863) | 0.2995 | 0.064 | 3 |
Sn2N2O (mp-777302) | 0.2999 | 0.058 | 3 |
LiMn7(O3F)3 (mp-765039) | 0.3330 | 0.089 | 4 |
LiMn7(OF3)3 (mp-764403) | 0.3158 | 0.060 | 4 |
LiMn3OF5 (mp-767199) | 0.2142 | 0.071 | 4 |
Li3Co13O5F19 (mp-764094) | 0.3056 | 0.090 | 4 |
LiFe3OF5 (mp-764579) | 0.1502 | 0.472 | 4 |
Fe2O3 (mp-777192) | 0.3662 | 0.732 | 2 |
Fe2O3 (mp-715572) | 0.4602 | 0.116 | 2 |
Fe2O3 (mp-715276) | 0.5044 | 0.086 | 2 |
Rh2O3 (mp-613620) | 0.5111 | 0.024 | 2 |
V2O3 (mp-849288) | 0.5197 | 0.022 | 2 |
Li4Nb3V2Fe3O16 (mp-776847) | 0.4643 | 0.075 | 5 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.4416 | 0.096 | 5 |
Li4Nb3Cu3(SnO8)2 (mp-775145) | 0.4578 | 0.125 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.4589 | 0.060 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.4519 | 0.038 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.1933 eV |
Corrected Energy-119.6883 eV
Uncorrected energy = -103.8663 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 10.0 atoms) = -4.6200 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -119.6883 eV
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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)