Final Magnetic Moment0.001 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-1.942 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.203 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 |
Band Gap1.099 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) | <1 0 0> | <0 0 1> | 275.1 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 296.9 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 250.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 296.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 275.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 272.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 275.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 272.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 296.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 296.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 222.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 222.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 222.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 130.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 165.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 296.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 222.7 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 250.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 330.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 267.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 267.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 55.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 344.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 296.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 165.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 165.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 220.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 295.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 344.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 -1> | 250.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 -1> | 250.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 165.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 295.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 191.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 55.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 55.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 330.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 165.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 296.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 272.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 268.0 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 272.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 268.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 222.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.4 |
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 |
---|---|---|---|
CoPO4 (mp-767450) | 0.1573 | 0.004 | 3 |
CoPO4 (mp-689940) | 0.1367 | 0.205 | 3 |
CoPO4 (mp-861694) | 0.1234 | 0.001 | 3 |
FePO4 (mp-765982) | 0.1422 | 0.023 | 3 |
CoPO4 (mp-585350) | 0.0349 | 0.203 | 3 |
CsBeAsO4 (mp-9113) | 0.5908 | 0.000 | 4 |
Rb2Al2Si3O10 (mp-975622) | 0.5734 | 0.009 | 4 |
KSi2BO6 (mp-1019889) | 0.5100 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.5541 | 0.018 | 4 |
LiB(SO4)2 (mp-1020106) | 0.4152 | 0.000 | 4 |
SiO2 (mp-558374) | 0.4661 | 0.028 | 2 |
SiO2 (mp-557024) | 0.4448 | 0.056 | 2 |
CeSe2 (mp-1080262) | 0.3843 | 0.511 | 2 |
CeSe2 (mp-1080270) | 0.4388 | 0.502 | 2 |
CeSe2 (mp-1080291) | 0.4184 | 0.508 | 2 |
RbZnB(PO4)2 (mp-557658) | 0.4568 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.3744 | 0.000 | 5 |
K2LiB(PO4)2 (mp-1019782) | 0.7006 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P O |
Final Energy/Atom-6.5466 eV |
Corrected Energy-174.6632 eV
Uncorrected energy = -157.1192 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -174.6632 eV
|
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)