Final Magnetic Moment1.182 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-2.250 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3(PO4)2 + BiPO4 + Ni(BiO3)2 + Mg3(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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 304.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 203.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 214.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 153.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 304.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 121.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 254.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 203.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 121.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 304.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 152.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 152.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 121.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 219.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 304.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 101.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 107.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 214.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 188.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 144.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.8 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 214.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 242.3 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 242.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 203.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 203.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 282.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 203.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 50.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 254.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 152.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 203.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 144.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 203.3 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 188.3 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 203.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 304.9 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 242.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.5008 | 0.487 | 3 |
CrPO4 (mp-767021) | 0.5060 | 0.064 | 3 |
CrPO4 (mp-540393) | 0.5291 | 0.123 | 3 |
Na2Mo2O7 (mp-25774) | 0.4736 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5300 | 0.025 | 3 |
Li3Bi2(PO4)3 (mp-759381) | 0.4444 | 0.066 | 4 |
LiSn2(SO4)3 (mp-768678) | 0.4344 | 0.060 | 4 |
ZnCo2P2O9 (mvc-10146) | 0.4635 | 0.113 | 4 |
ZnCu2P2O9 (mvc-9828) | 0.4527 | 0.098 | 4 |
LiBi2(PO4)3 (mp-26285) | 0.4432 | 0.068 | 4 |
Cr5O12 (mp-19575) | 0.7392 | 0.025 | 2 |
MgMnNiP2O9 (mvc-8274) | 0.4860 | 0.058 | 5 |
ZnCuNiP2O9 (mvc-8436) | 0.4829 | 0.113 | 5 |
MgNiSbP2O9 (mvc-8327) | 0.4154 | 0.132 | 5 |
Li4Mn5P6WO24 (mp-771110) | 0.4650 | 0.078 | 5 |
ZnNiBiP2O9 (mvc-8698) | 0.3279 | 0.141 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5180 | 0.081 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.5431 | 0.096 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.5247 | 0.085 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.5372 | 0.100 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.5248 | 0.081 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ni_pv Bi P O |
Final Energy/Atom-6.4032 eV |
Corrected Energy-392.5200 eV
-392.5200 eV = -358.5815 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 8.6560 eV (MP Advanced Correction)
|
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)