Final Magnetic Moment6.000 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-2.330 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgNiP2O7 + Ni2P2O7 |
Band Gap3.891 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 190.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 243.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 250.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 270.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 317.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 104.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 254.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 216.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 250.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 213.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 254.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 250.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 212.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 216.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 317.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 324.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 104.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 190.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 141.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 270.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 282.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 317.5 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 190.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 216.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 270.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 141.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 190.5 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 284.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 317.5 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 250.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 208.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 212.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 324.6 |
C (mp-66) | <1 1 0> | <0 1 1> | 250.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 216.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 250.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 254.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 282.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 108.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 270.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 54.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 270.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 324.6 |
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) | 0.6618 | 0.082 | 3 |
LaWN3 (mp-989633) | 0.6648 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.6478 | 0.000 | 3 |
LaTcN3 (mp-989619) | 0.6729 | 0.000 | 3 |
Y2Si2O7 (mp-561531) | 0.6518 | 0.047 | 3 |
MgV3(P2O7)2 (mvc-857) | 0.2425 | 0.073 | 4 |
MgCo3(P2O7)2 (mvc-867) | 0.1238 | 0.061 | 4 |
ZnNi3(P2O7)2 (mvc-881) | 0.1001 | 0.056 | 4 |
CaCu3(P2O7)2 (mvc-525) | 0.2347 | 0.034 | 4 |
CaCo3(P2O7)2 (mp-505175) | 0.2401 | 0.000 | 4 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.6122 | 0.017 | 5 |
BaFe2P2O7F2 (mp-566925) | 0.5860 | 0.000 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.6094 | 0.009 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.6319 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5756 | 0.014 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6185 | 0.024 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6263 | 0.021 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6300 | 0.025 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6224 | 0.025 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.4943 | 0.021 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7479 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ni_pv P O |
Final Energy/Atom-6.5817 eV |
Corrected Energy-322.2409 eV
-322.2409 eV = -289.5928 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 12.9840 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)