Final Magnetic Moment8.000 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-2.394 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiNiO3 + Li2WO4 + TiO2 + Ni |
Band Gap1.086 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 328.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 277.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 174.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 264.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 328.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 100.4 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 262.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.7 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 131.3 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 328.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 328.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 265.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 277.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 123.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 58.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 328.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 328.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 290.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 200.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 196.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 290.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 92.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 264.1 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 211.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 246.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 277.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.9 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.2205 | 0.074 | 3 |
Li7W5O16 (mp-771579) | 0.2538 | 0.058 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2426 | 0.222 | 3 |
Li5Co7O16 (mp-771191) | 0.2533 | 0.034 | 3 |
Li(FeO2)2 (mp-774279) | 0.2497 | 0.101 | 3 |
Li4V5Fe3O16 (mp-776768) | 0.1929 | 0.052 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1891 | 0.061 | 4 |
Li4Ti5Fe3O16 (mp-777591) | 0.1895 | 0.035 | 4 |
Li4Co3Sn5O16 (mp-772511) | 0.1816 | 0.027 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.1776 | 0.026 | 4 |
Si3N4 (mp-641539) | 0.3975 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3852 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3972 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.3761 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3877 | 0.057 | 2 |
Li4Mn3Nb2Ni3O16 (mp-762396) | 0.1078 | 0.039 | 5 |
Li4Nb2Cr3Ni3O16 (mp-779200) | 0.1257 | 0.041 | 5 |
Li4Ti3Fe2Ni3O16 (mp-763932) | 0.1353 | 0.073 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.1340 | 0.041 | 5 |
Li4Ti3Fe2Cu3O16 (mp-778758) | 0.1326 | 0.064 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6445 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6526 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6586 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6593 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6538 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Ni_pv W_pv O |
Final Energy/Atom-6.9408 eV |
Corrected Energy-220.7742 eV
-220.7742 eV = -194.3435 eV (uncorrected energy) - 15.1940 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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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)