Final Magnetic Moment5.000 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-2.475 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn6P7O24 + LiP(HO2)2 + LiPO3 |
Band Gap3.795 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | 286.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 130.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 204.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 287.0 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 160.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 197.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 346.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 305.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 163.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 243.0 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 134.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 197.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 315.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 204.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 346.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 163.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 299.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 224.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 327.0 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 240.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 174.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 163.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 327.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 122.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 281.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 303.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 178.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 112.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 304.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 204.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 224.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 215.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 327.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 348.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 112.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 286.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 179.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 174.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 286.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 163.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 287.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.2 |
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 |
---|---|---|---|
Dy2P4O13 (mp-779420) | 0.5418 | 0.027 | 3 |
Fe4P7O24 (mp-504312) | 0.5146 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.5166 | 0.092 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.5008 | 0.065 | 3 |
Er2P4O13 (mp-772959) | 0.5438 | 0.026 | 3 |
TiH2SO6 (mp-505139) | 0.4836 | 0.004 | 4 |
SiNi2(P2O7)2 (mp-567225) | 0.4612 | 0.051 | 4 |
Li2Cr(PO3)5 (mp-850882) | 0.4867 | 0.143 | 4 |
Co2Si(P2O7)2 (mp-24884) | 0.4834 | 0.169 | 4 |
LiMn2P3O11 (mp-540021) | 0.4832 | 0.281 | 4 |
LiVP2HO7 (mp-767683) | 0.1548 | 0.043 | 5 |
LiMnP3HO10 (mp-780889) | 0.3939 | 0.145 | 5 |
NaCoP2HO7 (mp-40668) | 0.2197 | 0.002 | 5 |
LiFeP2HO7 (mp-781683) | 0.1209 | 0.019 | 5 |
NaCoP2HO7 (mp-703256) | 0.2509 | 0.002 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6729 | 0.451 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6690 | 0.014 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.4289 | 0.072 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7302 | 0.081 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6765 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.9066 eV |
Corrected Energy-178.9526 eV
-178.9526 eV = -165.7589 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3617 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)