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 OrderingNM |
Formation Energy / Atom-2.530 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.472 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + LiF + FeF2 |
Band Gap2.501 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 278.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 310.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 167.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 270.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 167.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 207.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 196.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 278.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 55.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 115.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 334.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 270.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 270.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 193.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 309.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 232.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 55.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 166.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 278.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 278.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 55.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 347.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 115.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 270.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 166.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 278.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 207.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 111.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 277.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 222.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 207.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 277.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 277.0 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 277.0 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 222.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 207.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.1 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 278.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 196.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 69.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 270.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 117.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 166.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 309.1 |
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) | 0.2908 | 0.068 | 3 |
Sn2N2O (mp-762250) | 0.2848 | 0.061 | 3 |
Sn2N2O (mp-773817) | 0.3000 | 0.056 | 3 |
Sn2N2O (mp-758863) | 0.2812 | 0.064 | 3 |
Sn2N2O (mp-777302) | 0.2866 | 0.058 | 3 |
LiMn7(O3F)3 (mp-765039) | 0.3061 | 0.089 | 4 |
LiMn7(OF3)3 (mp-764403) | 0.3141 | 0.060 | 4 |
LiMn3OF5 (mp-767199) | 0.1614 | 0.071 | 4 |
Li3Co13O5F19 (mp-764094) | 0.3300 | 0.090 | 4 |
LiCo3OF5 (mp-850139) | 0.1502 | 0.091 | 4 |
Fe2O3 (mp-777192) | 0.3508 | 0.732 | 2 |
Fe2O3 (mp-715572) | 0.4252 | 0.116 | 2 |
FeP4 (mp-27164) | 0.4922 | 0.001 | 2 |
Rh2O3 (mp-613620) | 0.4715 | 0.024 | 2 |
V2O3 (mp-849288) | 0.4897 | 0.022 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.4425 | 0.096 | 5 |
Li4Nb3Cu3(SnO8)2 (mp-775145) | 0.4862 | 0.125 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.4765 | 0.060 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.4772 | 5.876 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.4651 | 0.038 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.2185 eV |
Corrected Energy-123.8991 eV
Uncorrected energy = -104.3691 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 (-2.256 eV/atom x 6.0 atoms) = -13.5360 eV
Corrected energy = -123.8991 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)