Final Magnetic Moment3.665 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-1.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.285 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 107.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 289.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 142.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 289.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 289.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 215.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 289.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 289.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 199.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 142.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 289.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 199.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 289.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 240.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 289.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 199.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 160.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 240.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 240.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 142.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 142.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 199.6 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 199.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 289.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 199.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.1 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 289.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 142.6 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 199.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 153.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 153.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 289.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 144.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.1 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 289.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 216.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 144.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 289.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 289.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 153.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 216.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.9 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mvc-12214) | 0.3372 | 0.226 | 3 |
Ni3(P2O7)2 (mvc-11990) | 0.3167 | 0.065 | 3 |
CrAgO4 (mp-777097) | 0.3229 | 0.002 | 3 |
Ni3(P2O7)2 (mp-32394) | 0.3208 | 0.065 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.3383 | 0.226 | 3 |
LiFe2(PO4)3 (mp-699352) | 0.3300 | 0.376 | 4 |
Li3Cr4(PO4)6 (mp-767581) | 0.2610 | 0.072 | 4 |
LiMn2(PO4)3 (mp-32012) | 0.3263 | 0.089 | 4 |
LiCr2(PO4)3 (mp-31646) | 0.1911 | 0.106 | 4 |
LiMn2(PO4)3 (mp-697768) | 0.3189 | 0.163 | 4 |
FeO2 (mvc-11999) | 0.6277 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.4628 | 0.166 | 2 |
VO2 (mp-777469) | 0.5414 | 0.038 | 2 |
VO2 (mvc-6918) | 0.4493 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5297 | 0.281 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.5102 | 0.046 | 5 |
LiCrPO4F (mp-770575) | 0.5029 | 0.054 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.4777 | 0.052 | 5 |
LiMnPO4F (mp-762774) | 0.4745 | 0.324 | 5 |
K2CoP2WO10 (mp-645301) | 0.4831 | 0.062 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5225 | 0.257 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6562 | 0.025 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5456 | 0.018 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6561 | 0.034 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6595 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7148 | 0.068 | 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-6.0398 eV |
Corrected Energy-242.9427 eV
-242.9427 eV = -217.4317 eV (uncorrected energy) - 16.8550 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)