Final Magnetic Moment0.492 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-2.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.166 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 + O2 |
Band Gap0.000 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 316.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 190.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 95.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 348.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 253.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 348.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 253.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 348.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 253.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 245.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 221.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 285.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 191.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 245.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 348.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 221.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 285.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 253.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 348.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 245.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 253.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 348.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 253.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 285.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 245.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 285.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 221.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 126.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 253.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 253.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 134.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 245.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 95.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 348.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 221.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 348.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 221.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 348.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 348.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 191.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 225.8 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 285.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 225.8 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 95.1 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 225.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 190.1 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 253.5 |
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 |
---|---|---|---|
Co3(P2O7)2 (mvc-12220) | 0.4519 | 0.122 | 3 |
Ni3(P2O7)2 (mvc-11990) | 0.4550 | 0.065 | 3 |
Cr3(P2O7)2 (mp-540180) | 0.4388 | 0.226 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.4381 | 0.226 | 3 |
Co3(P2O7)2 (mp-540500) | 0.4099 | 0.122 | 3 |
Li2Cr(PO4)2 (mp-697774) | 0.3619 | 0.130 | 4 |
Li2V(PO4)2 (mp-705365) | 0.3525 | 0.063 | 4 |
LiCr2P3O11 (mp-31661) | 0.3610 | 0.052 | 4 |
Li2V(PO4)2 (mp-540254) | 0.3609 | 0.067 | 4 |
LiNi2(PO4)3 (mp-540199) | 0.3666 | 0.278 | 4 |
FeO2 (mvc-11999) | 0.7195 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.5594 | 0.166 | 2 |
VO2 (mp-777469) | 0.6411 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5357 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5784 | 0.281 | 2 |
LiMgCr3(SO4)6 (mp-769554) | 0.4727 | 0.229 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.4670 | 0.009 | 5 |
LiCrPO4F (mp-770575) | 0.3129 | 0.054 | 5 |
LiCr3Ni(SO4)6 (mp-767547) | 0.4695 | 0.008 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4419 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5003 | 0.257 | 6 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.5824 | 0.008 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5930 | 0.114 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6093 | 0.331 | 6 |
Ca2TiAlSi2O9F (mp-695698) | 0.6122 | 0.017 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5922 | 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-6.7097 eV |
Corrected Energy-351.2621 eV
-351.2621 eV = -322.0654 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7234 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)