Final Magnetic Moment0.053 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-2.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.301 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P2O7 + Ca4P6O19 + Co3(PO4)2 |
Band Gap0.847 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 331.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 264.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 231.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 331.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 198.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 263.6 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 200.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 331.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 198.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 263.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 222.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 224.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 198.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 296.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 198.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 263.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 331.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 331.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 296.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 148.0 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 198.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 231.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 263.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 173.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 219.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 231.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 198.6 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 224.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 288.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 219.2 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 219.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 222.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 150.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 263.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 222.0 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 100.0 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 263.6 |
Mg (mp-153) | <1 1 0> | <1 1 -1> | 200.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 288.9 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 288.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 288.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 173.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 222.0 |
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 |
---|---|---|---|
MnSiO3 (mp-699377) | 0.5895 | 0.082 | 3 |
MgSiO3 (mp-772412) | 0.6695 | 0.107 | 3 |
SrTcN3 (mp-989627) | 0.6707 | 0.000 | 3 |
Y2Si2O7 (mp-561531) | 0.6603 | 0.047 | 3 |
CdGeO3 (mp-7588) | 0.6299 | 0.042 | 3 |
CaCo3(P2O7)2 (mvc-13232) | 0.0909 | 0.301 | 4 |
CaNi3(P2O7)2 (mvc-12223) | 0.1128 | 0.021 | 4 |
CaFe3(P2O7)2 (mvc-1003) | 0.0956 | 0.326 | 4 |
SrFe3(P2O7)2 (mp-24984) | 0.1505 | 0.000 | 4 |
CaNi3(P2O7)2 (mp-19473) | 0.1116 | 0.021 | 4 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.6187 | 0.017 | 5 |
BaFe2P2O7F2 (mp-566925) | 0.5293 | 0.000 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.6353 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.6475 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5966 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6146 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6152 | 0.158 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6383 | 0.029 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6237 | 0.033 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5817 | 0.018 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co P O |
Final Energy/Atom-6.7260 eV |
Corrected Energy-326.8511 eV
-326.8511 eV = -295.9430 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 11.2440 eV (MP Advanced Correction)
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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)