Final Magnetic Moment2.491 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-1.849 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2P2O7 + Cu2PO5 + Zn3(PO4)2 + Ni3(PO4)2 + O2 |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0 1> | 177.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 221.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 311.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 222.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 197.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 355.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 44.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 110.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 98.7 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 98.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 110.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 222.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 355.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 101.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 44.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 134.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 311.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 296.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 197.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 110.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 355.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.0 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 197.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 311.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 355.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 101.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 355.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 355.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 355.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 355.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 264.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 221.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 355.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 133.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 264.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 355.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.1 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 296.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 133.3 |
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 |
---|---|---|---|
PRhO4 (mp-28870) | 0.4759 | 0.000 | 3 |
Ni7(PO4)6 (mp-32385) | 0.4585 | 0.102 | 3 |
Na2W2O7 (mp-25800) | 0.4977 | 0.021 | 3 |
CrPO4 (mp-19401) | 0.5092 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4947 | 0.142 | 3 |
ZnCo2P2O9 (mvc-10146) | 0.2539 | 0.111 | 4 |
MgMn2P2O9 (mvc-10148) | 0.2847 | 0.057 | 4 |
ZnCu2P2O9 (mvc-9828) | 0.2708 | 0.105 | 4 |
MgCu2P2O9 (mvc-9827) | 0.1796 | 0.108 | 4 |
NaNi2P2O9 (mp-1094125) | 0.2741 | 0.114 | 4 |
CrO2 (mvc-11581) | 0.7463 | 0.351 | 2 |
VO2 (mp-777469) | 0.7385 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6674 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5934 | 0.387 | 2 |
ZnCoNiP2O9 (mvc-8275) | 0.3857 | 0.237 | 5 |
Li4NbIn3(PO4)6 (mp-781789) | 0.4168 | 0.004 | 5 |
MgMnNiP2O9 (mvc-8274) | 0.2974 | 0.242 | 5 |
MgCoNiP2O9 (mvc-8295) | 0.3784 | 0.101 | 5 |
MnZnNiP2O9 (mvc-8316) | 0.3864 | 0.064 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5458 | 0.173 | 6 |
LiMnVP2(HO5)2 (mp-765378) | 0.5715 | 0.046 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5343 | 0.080 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5500 | 0.114 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5532 | 1.367 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6669 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Zn Cu_pv Ni_pv P O |
Final Energy/Atom-5.9932 eV |
Corrected Energy-369.5574 eV
-369.5574 eV = -335.6190 eV (uncorrected energy) - 25.2824 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)