Final Magnetic Moment3.716 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-2.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(PO3)2 + 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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 1 0> | <0 0 1> | 133.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 257.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 277.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 300.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 300.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 277.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 196.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 167.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 257.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 185.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 128.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 267.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 200.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 257.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 196.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 133.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 98.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 167.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 334.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 267.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 133.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 124.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 167.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 300.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 300.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 100.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 124.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 257.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 233.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 233.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 334.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 233.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 300.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 267.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 128.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 267.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 334.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 100.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 100.2 |
C (mp-66) | <1 1 0> | <0 1 1> | 196.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 300.6 |
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 |
---|---|---|---|
Co5(P3O11)2 (mp-31617) | 0.4289 | 0.034 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.4319 | 0.038 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.4555 | 0.028 | 3 |
Co3(P2O7)2 (mp-540500) | 0.4451 | 0.025 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4424 | 0.038 | 3 |
LiCo2P5O16 (mp-31575) | 0.2676 | 0.020 | 4 |
LiCr2P5O16 (mp-31731) | 0.2925 | 0.014 | 4 |
LiFe2P5O16 (mp-31888) | 0.2113 | 0.004 | 4 |
LiCu2P5O16 (mp-585339) | 0.1600 | 0.017 | 4 |
LiV2P5O16 (mp-540015) | 0.1887 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.7378 | 0.097 | 2 |
LiVCr(P2O7)2 (mp-767629) | 0.4322 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.3932 | 0.003 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.3983 | 0.006 | 5 |
LiVFe(P2O7)2 (mp-765161) | 0.4388 | 0.008 | 5 |
LiVFe(P2O7)2 (mp-765127) | 0.4459 | 0.008 | 5 |
LiVCrP2(O4F)2 (mp-767223) | 0.7385 | 0.009 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6176 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6542 | 0.330 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6862 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7120 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6262 | 0.002 | 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-6.5945 eV |
Corrected Energy-347.6631 eV
-347.6631 eV = -316.5338 eV (uncorrected energy) - 22.4733 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)