Final Magnetic Moment4.002 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-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnP2HO7 + LiPO3 |
Band Gap1.236 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 MauguinP2/c [13] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 281.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 162.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 46.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 162.6 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 187.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 327.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 327.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 283.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 81.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 327.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 299.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 187.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 128.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 283.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 213.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 280.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 283.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 340.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 42.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 140.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 341.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 283.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 299.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 140.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 275.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.3 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 281.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 283.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 162.6 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 120.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 187.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 187.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 233.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 213.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 233.9 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 233.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 327.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 187.1 |
Al (mp-134) | <1 0 0> | <0 1 1> | 275.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 281.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 227.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 340.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 187.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 275.5 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.6076 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.6468 | 0.064 | 3 |
Cd2P6O17 (mp-29276) | 0.6694 | 0.000 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.5617 | 0.065 | 3 |
CrPO4 (mp-540393) | 0.6422 | 0.123 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.4791 | 0.013 | 4 |
LiP4WO12 (mp-763383) | 0.4801 | 0.081 | 4 |
InPH2O5 (mp-505551) | 0.5567 | 0.000 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.5155 | 0.001 | 4 |
Mn5P4(HO2)10 (mp-744430) | 0.4971 | 0.003 | 4 |
LiVP3HO10 (mp-853251) | 0.3993 | 0.042 | 5 |
LiMnP2HO7 (mp-773554) | 0.3939 | 0.027 | 5 |
NaCoP2HO7 (mp-40668) | 0.4160 | 0.001 | 5 |
LiFeP2HO7 (mp-781683) | 0.4233 | 0.020 | 5 |
NaCoP2HO7 (mp-703256) | 0.4245 | 0.001 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7283 | 0.046 | 6 |
CaNiBP2H3O10 (mp-25716) | 0.7267 | 0.006 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.4948 | 0.015 | 6 |
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-6.8903 eV |
Corrected Energy-237.8981 eV
-237.8981 eV = -220.4906 eV (uncorrected energy) - 14.0458 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)