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-2.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + Li3AsO4 |
Band Gap2.538 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 129.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 259.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 334.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 217.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 288.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 353.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 57.6 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 324.4 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 235.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 220.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 206.8 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 129.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 230.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 163.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 288.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 259.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 220.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 204.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 223.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 102.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 115.3 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 238.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 238.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 238.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 278.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 290.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 238.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 223.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 167.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 204.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 272.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 238.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 145.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 204.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 136.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 204.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 340.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 170.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 306.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 172.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 170.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 176.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 259.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 334.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 238.3 |
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 |
---|---|---|---|
Li3Si2Bi3O10 (mp-757200) | 0.6947 | 0.053 | 4 |
Li3CrB4O9 (mp-761306) | 0.6766 | 0.143 | 4 |
CaGaBO4 (mp-557855) | 0.6900 | 0.000 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6749 | 0.092 | 4 |
NaLiCO3 (mp-556783) | 0.6697 | 0.000 | 4 |
Li3NiAsCO7 (mp-771419) | 0.2428 | 0.047 | 5 |
Li3CoSiCO7 (mp-771415) | 0.2379 | 0.101 | 5 |
Li3FeSiCO7 (mp-773211) | 0.2693 | 0.214 | 5 |
Li3MnSiCO7 (mp-772668) | 0.2809 | 0.041 | 5 |
Li3MgPCO7 (mp-768190) | 0.2465 | 0.045 | 5 |
Li12CrFe3P4(CO7)4 (mp-767748) | 0.2740 | 0.689 | 6 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.2700 | 0.056 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.2475 | 0.047 | 6 |
Li6MnCoP2(CO7)2 (mp-767318) | 0.2695 | 0.053 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.2394 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv As C O |
Final Energy/Atom-6.3184 eV |
Corrected Energy-356.8148 eV
Uncorrected energy = -328.5548 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -356.8148 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)