Final Magnetic Moment0.011 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.168 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 + O2 |
Band Gap0.105 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 MauguinCc [9] |
HallC 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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 1 0> | 209.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 228.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 293.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 219.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 228.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 228.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 228.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 224.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 231.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 231.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 293.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 256.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 293.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 299.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 299.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 231.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 305.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 228.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 228.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 228.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 293.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 309.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 219.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 305.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.1 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 231.9 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 256.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 299.5 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 107.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 256.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 228.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 228.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 128.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 -1> | 215.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 209.5 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 231.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 305.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 219.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 228.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 128.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 -1> | 215.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 209.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 305.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 128.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 231.9 |
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 |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.3911 | 0.049 | 3 |
Ni2P3O11 (mp-32367) | 0.4416 | 0.144 | 3 |
Na2Si3O7 (mp-15113) | 0.4130 | 0.090 | 3 |
Cr4P7O24 (mp-585323) | 0.4037 | 0.080 | 3 |
Cr2P3O11 (mp-31719) | 0.4264 | 0.080 | 3 |
LiCr2(PO4)3 (mp-777980) | 0.3466 | 0.064 | 4 |
V4Zn(PO4)6 (mvc-12911) | 0.3716 | 0.038 | 4 |
K2Ti(GeO3)3 (mp-680158) | 0.3656 | 0.068 | 4 |
Rb2Sn(GeO3)3 (mp-680061) | 0.3561 | 0.049 | 4 |
LiMo(PO4)2 (mp-540065) | 0.3755 | 0.061 | 4 |
CrO2 (mvc-11581) | 0.7456 | 0.351 | 2 |
MoO2 (mvc-6944) | 0.7458 | 0.387 | 2 |
LiVFe(P2O7)2 (mp-767272) | 0.5328 | 0.001 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.5316 | 0.010 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.5335 | 0.009 | 5 |
LiVP3HO10 (mp-853251) | 0.5413 | 0.066 | 5 |
LiMnPO4F (mp-762774) | 0.5223 | 0.324 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4609 | 0.003 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6397 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6593 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6179 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6848 | 0.014 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7308 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.7072 eV |
Corrected Energy-175.3020 eV
Uncorrected energy = -160.9740 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 2.0 atoms) = -3.3360 eV
Corrected energy = -175.3020 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)