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-1.852 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.240 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. |
Density2.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + Li2CO3 |
Band Gap3.419 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 269.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 287.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 287.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 269.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 276.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 269.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 86.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 269.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 269.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 207.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 207.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 207.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 258.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 287.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 172.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 207.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 287.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 276.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 172.4 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 258.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 276.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 269.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 269.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 287.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 287.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 287.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 172.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 179.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 230.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 172.6 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 146.9 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 287.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 103.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 115.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 287.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 207.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 172.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 230.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 276.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 230.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 269.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 172.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K10Co4O9 (mp-690511) | 0.7239 | 0.000 | 3 |
K6Fe2O5 (mp-36915) | 0.6754 | 0.619 | 3 |
Li4B2O5 (mp-768884) | 0.6986 | 0.050 | 3 |
Li6B4O9 (mp-768875) | 0.6930 | 0.063 | 3 |
K6Fe2O5 (mp-690524) | 0.6699 | 0.619 | 3 |
Li5Fe(CO3)4 (mp-766644) | 0.4956 | 0.136 | 4 |
LiAg(CO2)2 (mp-985572) | 0.5004 | 0.172 | 4 |
Li3Fe2(CO3)4 (mp-762182) | 0.4977 | 0.269 | 4 |
Li3Co2(CO3)4 (mp-762889) | 0.5168 | 0.119 | 4 |
Li6Cu(B2O5)2 (mp-556002) | 0.5076 | 0.054 | 4 |
LiMnCO3F2 (mp-767660) | 0.6466 | 0.048 | 5 |
RbLi2B3Sb2O9 (mp-769329) | 0.7366 | 0.085 | 5 |
ZnCuTeCl2O3 (mp-680388) | 0.6742 | 0.009 | 5 |
Na2Sn2C3(O2F)3 (mp-560327) | 0.7454 | 0.052 | 5 |
Cs3NaLi2(BO3)2 (mp-607931) | 0.7280 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv C O |
Final Energy/Atom-6.7135 eV |
Corrected Energy-323.1810 eV
-323.1810 eV = -295.3941 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
|
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)