Final Magnetic Moment16.978 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-2.558 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + LiNiPO4 |
Band Gap2.754 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 MauguinPm [6] |
HallP 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 230.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 318.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 242.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 257.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 318.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 171.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 318.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 348.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 248.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 203.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 242.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 257.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 257.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 232.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 248.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 290.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 254.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 199.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 280.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 230.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 161.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 320.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 254.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 318.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 199.0 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 230.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 87.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 318.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 191.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 254.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 242.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 242.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 320.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 199.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 203.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 116.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 320.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 232.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 261.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 191.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2313 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1951 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2616 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2473 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2453 | 0.000 | 3 |
Li5Mn3(PO4)4 (mp-771623) | 0.1324 | 0.012 | 4 |
LiNiPO4 (mp-763217) | 0.1170 | 0.050 | 4 |
LiCoPO4 (mp-18915) | 0.1396 | 0.057 | 4 |
LiMnPO4 (mp-18997) | 0.1098 | 0.000 | 4 |
LiVPO4 (mp-25637) | 0.1353 | 0.012 | 4 |
Cr3N4 (mp-1014379) | 0.6868 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6587 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5728 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.6736 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.6929 | 0.781 | 2 |
Li12Mn11Fe(PO4)12 (mp-775195) | 0.0664 | 0.000 | 5 |
Li4MnCo3(PO4)4 (mp-767249) | 0.0548 | 0.047 | 5 |
Li4Mn3Fe(PO4)4 (mp-773519) | 0.0613 | 0.004 | 5 |
Li2MnFe(PO4)2 (mp-773352) | 0.0645 | 0.003 | 5 |
Li2MnFe(PO4)2 (mp-778307) | 0.0669 | 0.012 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.0772 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.0806 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0675 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.0789 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.0664 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv P O |
Final Energy/Atom-6.9606 eV |
Corrected Energy-213.4334 eV
Uncorrected energy = -194.8964 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -213.4334 eV
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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)