Final Magnetic Moment6.499 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.307 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaNi3(P2O7)2 + CoO2 + Ca2P2O7 |
Band Gap0.153 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 101.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 326.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 202.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 101.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 326.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 202.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 326.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 326.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 233.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 326.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 145.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 104.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 89.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 101.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 137.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 114.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 233.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 104.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 326.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 233.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 268.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 233.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 268.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 137.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 326.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 46.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 268.8 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 268.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 326.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 228.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 233.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 326.8 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 101.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 208.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 233.5 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.5059 | 0.067 | 3 |
Mn4P4O13 (mp-697863) | 0.6049 | 0.039 | 3 |
CrPO4 (mp-767021) | 0.5835 | 0.065 | 3 |
Mn2PO5 (mp-770538) | 0.6281 | 0.005 | 3 |
Fe4As2O11 (mp-31803) | 0.6326 | 0.019 | 3 |
NaMo2P2O9 (mp-1013843) | 0.2097 | 0.000 | 4 |
NaCr2P2O9 (mp-1040460) | 0.3076 | 0.003 | 4 |
SrV2P2O9 (mp-25797) | 0.2943 | 0.000 | 4 |
NaV2P2O9 (mp-1094113) | 0.2450 | 0.000 | 4 |
CaMn2P2O9 (mvc-10115) | 0.3246 | 0.000 | 4 |
CaVNiP2O9 (mp-25785) | 0.2810 | 0.000 | 5 |
CaMnNiP2O9 (mvc-8276) | 0.2019 | 0.021 | 5 |
CaTiNiP2O9 (mvc-8257) | 0.2313 | 0.000 | 5 |
CaCrNiP2O9 (mvc-8343) | 0.1899 | 0.006 | 5 |
ZnCrNiP2O9 (mvc-8465) | 0.2543 | 0.066 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5957 | 0.065 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.6980 | 0.087 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6874 | 0.000 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6944 | 0.011 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6665 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Co Ni_pv P O |
Final Energy/Atom-6.5778 eV |
Corrected Energy-409.7887 eV
-409.7887 eV = -368.3542 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.1520 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)