Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.580 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi2P2O7 + Mg2P2O7 |
Band Gap3.502 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 -1 0> | 200.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 285.6 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 200.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 278.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 322.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 136.4 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 154.7 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 152.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 328.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 334.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.6 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 301.0 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 285.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 152.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 254.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 278.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 272.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 285.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 322.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 328.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 230.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 278.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 115.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 250.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 136.4 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 203.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 230.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 287.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 1> | 293.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 230.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 214.3 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 0> | 250.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 230.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 285.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 238.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 278.6 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 203.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 115.1 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 250.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 170.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 205.2 |
Te2W (mp-22693) | <0 1 0> | <1 -1 -1> | 312.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 287.7 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 230.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 238.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 334.3 |
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 |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.4496 | 0.009 | 3 |
Zn2P2O7 (mp-542331) | 0.3082 | 0.023 | 3 |
Co2P2O7 (mp-25739) | 0.1862 | 0.059 | 3 |
Ni2P2O7 (mp-745012) | 0.2115 | 0.000 | 3 |
Zn2As2O7 (mp-781624) | 0.4456 | 0.013 | 3 |
ZnCoP2O7 (mvc-13193) | 0.1444 | 0.090 | 4 |
MgCoP2O7 (mvc-6942) | 0.1354 | 0.022 | 4 |
MgFeP2O7 (mvc-6961) | 0.1396 | 0.000 | 4 |
MgCoP2O7 (mvc-1216) | 0.1445 | 0.108 | 4 |
ZnFeP2O7 (mvc-1240) | 0.1364 | 0.185 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.6757 | 0.209 | 5 |
LiCrPO4F (mp-762791) | 0.7156 | 0.204 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7096 | 0.046 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.7062 | 0.000 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6756 | 0.000 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.7284 | 0.002 | 6 |
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-6.7406 eV |
Corrected Energy-324.9046 eV
-324.9046 eV = -296.5845 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)