Final Magnetic Moment1.000 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-2.240 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + LiPO3 + 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 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%)
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 1 1> | 247.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 228.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 155.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 216.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 310.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 232.5 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 294.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 302.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 302.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 181.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 330.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 152.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 97.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 304.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 228.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 302.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 181.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 304.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 310.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 181.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 181.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 304.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.6 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 232.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 302.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 275.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 232.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 304.6 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 194.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 165.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 196.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 302.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 241.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 304.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 220.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 228.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 330.6 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 310.0 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.4804 | 0.006 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.4416 | 0.031 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.4583 | 0.000 | 3 |
Cr6P7O24 (mp-504359) | 0.4371 | 0.021 | 3 |
Sn2Ge2O7 (mp-768877) | 0.4135 | 0.039 | 3 |
LiMnP2O7 (mp-540221) | 0.3526 | 0.014 | 4 |
LiTiP2O7 (mp-758145) | 0.3599 | 0.097 | 4 |
LiMnP2O7 (mp-31924) | 0.3388 | 0.000 | 4 |
LiCoP2O7 (mp-540375) | 0.2484 | 0.082 | 4 |
Li2Fe(PO3)4 (mp-697752) | 0.3924 | 0.029 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5199 | 0.087 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.5732 | 0.000 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.5359 | 0.046 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.5898 | 0.020 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.5732 | 0.028 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.6827 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765378) | 0.6716 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.6594 | 0.039 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6642 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.6778 | 0.039 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6220 | 0.002 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7041 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.4288 eV |
Corrected Energy-311.1870 eV
-311.1870 eV = -282.8669 eV (uncorrected energy) - 19.6641 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)