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-2.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2P2O7 + Ni2P2O7 |
Band Gap3.713 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 317.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 136.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 280.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 136.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 317.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 211.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 120.1 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 236.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 270.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 233.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 233.9 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 233.9 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 291.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 154.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 200.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 193.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 204.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 227.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 318.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 45.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 291.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 204.8 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 260.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 136.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 227.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 264.5 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 236.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 45.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 136.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 318.2 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 160.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 318.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 181.8 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 236.9 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 204.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 204.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 227.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 291.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 318.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 209.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 348.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 160.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 193.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 320.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 175.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 232.2 |
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 |
---|---|---|---|
NaPO3 (mp-558192) | 0.4828 | 0.006 | 3 |
V2P2O7 (mp-776066) | 0.4403 | 0.130 | 3 |
Hg2P2O7 (mp-28455) | 0.4604 | 0.000 | 3 |
Mn2P3O10 (mp-31981) | 0.4442 | 0.030 | 3 |
Cr2P3O10 (mp-31635) | 0.4996 | 0.057 | 3 |
ZnFeP2O7 (mvc-5718) | 0.1658 | 0.021 | 4 |
MgNiP2O7 (mvc-5642) | 0.1296 | 0.026 | 4 |
ZnCoP2O7 (mvc-5639) | 0.1501 | 0.024 | 4 |
MgCoP2O7 (mvc-5586) | 0.1798 | 0.035 | 4 |
VZnP2O7 (mvc-5556) | 0.2032 | 0.047 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5445 | 0.087 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.5867 | 0.479 | 5 |
KNaZnP2O7 (mp-554157) | 0.5252 | 0.000 | 5 |
NaLiMnP2O7 (mp-778279) | 0.5997 | 0.205 | 5 |
SrVZnP2O9 (mp-555402) | 0.5881 | 0.007 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.7001 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6993 | 0.095 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7006 | 0.031 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6758 | 0.102 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6861 | 0.081 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7020 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Zn Ni_pv P O |
Final Energy/Atom-6.4156 eV |
Corrected Energy-311.6872 eV
Uncorrected energy = -282.2872 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -311.6872 eV
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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)