Final Magnetic Moment1.001 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-1.616 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + NiCO3 + Li2CO3 + O2 |
Band Gap0.536 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 100.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 112.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 168.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 252.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 319.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 169.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 252.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 196.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 308.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 196.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 277.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 116.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 267.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 264.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 277.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 174.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 308.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 174.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 84.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 336.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 112.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 319.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 253.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 253.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 232.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 200.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 121.2 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 267.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 277.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.7 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 84.6 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 178.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 308.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 290.7 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 280.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 308.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 280.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 242.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 252.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 336.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 308.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 169.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 232.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 161.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2BO4 (mp-32009) | 0.1499 | 0.000 | 3 |
Fe2BO4 (mp-505613) | 0.4730 | 0.017 | 3 |
Na3CoO3 (mp-774087) | 0.5677 | 0.213 | 3 |
Na4ReN3 (mp-10419) | 0.5525 | 0.000 | 3 |
Fe2BO4 (mp-565898) | 0.4978 | 0.017 | 3 |
Li2Fe2C2O7 (mp-762003) | 0.3964 | 0.416 | 4 |
Mg3Mn5(BO4)4 (mp-770722) | 0.2470 | 0.000 | 4 |
LiVBO3 (mp-778756) | 0.4351 | 0.096 | 4 |
LiMnCO4 (mp-763151) | 0.3569 | 0.016 | 4 |
LiCoCO4 (mp-763148) | 0.4042 | 0.076 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.4640 | 0.216 | 5 |
TlCuHCO4 (mp-733590) | 0.7229 | 0.046 | 5 |
Li3Mn2C3O9F (mp-767835) | 0.6675 | 0.049 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv C O |
Final Energy/Atom-6.1498 eV |
Corrected Energy-192.0875 eV
-192.0875 eV = -172.1949 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.6560 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)