Final Magnetic Moment0.948 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-2.237 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.249 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(PO3)2 + Co3(PO4)2 |
Band Gap0.014 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 143.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.5 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 194.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 194.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 324.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 286.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 324.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 194.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 256.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 256.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 259.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 214.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 324.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 218.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 277.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 324.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 222.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 256.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 256.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 222.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 286.3 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 277.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 193.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 286.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 222.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 277.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 211.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 324.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 166.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 256.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 194.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 286.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 143.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 259.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 143.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 333.2 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 256.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 214.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 218.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 129.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 290.7 |
C (mp-66) | <1 0 0> | <0 1 1> | 256.1 |
C (mp-66) | <1 1 0> | <0 1 1> | 256.1 |
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 |
---|---|---|---|
LaWN3 (mp-989633) | 0.6352 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.6258 | 0.000 | 3 |
V3(P2O7)2 (mp-32416) | 0.5896 | 0.033 | 3 |
P4W3O14 (mvc-1031) | 0.6374 | 0.315 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.6128 | 0.327 | 3 |
MgNi3(P2O7)2 (mvc-859) | 0.1238 | 0.080 | 4 |
ZnNi3(P2O7)2 (mvc-881) | 0.1149 | 0.086 | 4 |
ZnCo3(P2O7)2 (mvc-884) | 0.1573 | 0.060 | 4 |
CaTi3(P2O7)2 (mvc-536) | 0.2606 | 0.256 | 4 |
CaCu3(P2O7)2 (mvc-525) | 0.2386 | 0.028 | 4 |
BaFe2P2O7F2 (mp-566925) | 0.6074 | 0.000 | 5 |
K2Mn2P2O7F2 (mp-566013) | 0.6173 | 0.000 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.6101 | 0.017 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5718 | 0.019 | 5 |
LiMn2P2HO9 (mp-780931) | 0.6075 | 0.144 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6099 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6199 | 0.029 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6171 | 0.025 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6174 | 0.033 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.4784 | 0.018 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7151 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Mg_pv Co P O |
Final Energy/Atom-6.7097 eV |
Corrected Energy-326.1370 eV
-326.1370 eV = -295.2289 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 11.2440 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)