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 OrderingUnknown |
Formation Energy / Atom-2.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiNi2P3O10 + O2 |
Band Gap0.003 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 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 238.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 233.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 262.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 124.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 301.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 325.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 262.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 238.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 222.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 204.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 188.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 350.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 204.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 333.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 325.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 222.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 292.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 222.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 292.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 225.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 222.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 204.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 262.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 188.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 188.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 321.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 55.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 262.8 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 260.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 262.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 319.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 174.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 260.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 174.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 249.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 238.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 65.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 325.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 325.9 |
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 |
---|---|---|---|
LiCrP2O7 (mp-31649) | 0.1789 | 0.018 | 4 |
LiFeP2O7 (mp-31785) | 0.1245 | 0.017 | 4 |
LiMoP2O7 (mp-32057) | 0.2017 | 0.024 | 4 |
LiVP2O7 (mp-32405) | 0.1611 | 0.022 | 4 |
LiTiP2O7 (mp-752926) | 0.1319 | 0.077 | 4 |
MoO2 (mvc-6944) | 0.6832 | 0.290 | 2 |
MgMoO4 (mp-19047) | 0.4890 | 0.000 | 3 |
VCrO4 (mp-19688) | 0.4770 | 0.013 | 3 |
Cr4(PO4)3 (mp-31658) | 0.4814 | 0.030 | 3 |
Cr3(P2O7)2 (mp-569271) | 0.4606 | 0.002 | 3 |
CrFeO4 (mp-769919) | 0.4755 | 0.123 | 3 |
Li8CrFe7(PO4)12 (mp-849438) | 0.4862 | 0.021 | 5 |
Li2ZrFe(PO4)3 (mp-767488) | 0.4877 | 0.000 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.4772 | 0.059 | 5 |
Li8Fe7Ni(PO4)12 (mp-781113) | 0.4649 | 0.028 | 5 |
Li8Fe7Co(PO4)12 (mp-781112) | 0.4850 | 0.023 | 5 |
FePH4NO4F (mp-541423) | 0.6292 | 0.001 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6159 | 0.040 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6297 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6276 | 0.014 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4964 | 0.020 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6709 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points63 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv O P Ni_pv |
Final Energy/Atom-6.4300 eV |
Corrected Energy-77.8098 eV
-77.8098 eV = -70.7297 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction) - 2.1640 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)