Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + LiMnPO4 + Li3PO4 + H2O |
Band Gap3.266 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 180.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 179.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 241.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 165.3 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 204.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 223.4 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 208.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.6 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 167.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 321.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 174.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 321.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 321.2 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 -1> | 239.2 |
TePb (mp-19717) | <1 0 0> | <1 -1 0> | 311.6 |
TePb (mp-19717) | <1 1 1> | <1 1 -1> | 223.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 163.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 281.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 301.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 271.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 290.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 321.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 223.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 177.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 281.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 200.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 206.6 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 204.4 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 155.8 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 204.4 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 204.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 167.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 223.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 -1 -1> | 239.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 165.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 281.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 -1> | 223.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 80.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 241.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 83.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 208.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 286.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 313.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 167.6 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 179.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 55.9 |
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 |
---|---|---|---|
La2SiO5 (mp-771045) | 0.6843 | 0.050 | 3 |
Rb2SeO4 (mp-677526) | 0.5547 | 0.014 | 3 |
Na2SO4 (mp-505274) | 0.5793 | 0.006 | 3 |
Ca2SiO4 (mp-758006) | 0.6243 | 0.058 | 3 |
In2PO5 (mp-31232) | 0.7062 | 0.000 | 3 |
Mg7P2(HO2)8 (mp-699232) | 0.5846 | 0.017 | 4 |
Na3In(PO4)2 (mp-6017) | 0.5917 | 0.000 | 4 |
Na3In(PO4)2 (mp-6336) | 0.5345 | 0.000 | 4 |
SrNi2(PO4)2 (mp-19647) | 0.5019 | 0.030 | 4 |
Li2Sn(SO4)2 (mp-780576) | 0.6018 | 0.044 | 4 |
Li2CoPHO5 (mp-943466) | 0.2060 | 0.062 | 5 |
Na3LiSbP2O9 (mp-761144) | 0.4991 | 0.081 | 5 |
Li2FePHO5 (mp-778709) | 0.1332 | 0.267 | 5 |
Li2VPHO5 (mp-778560) | 0.1334 | 0.079 | 5 |
Li2MnPHO5 (mp-776527) | 0.5051 | 0.055 | 5 |
Li3VCrP2(HO5)2 (mp-767626) | 0.6332 | 0.068 | 6 |
Li2MnVP2(HO5)2 (mp-849530) | 0.7069 | 0.026 | 6 |
Li3VFeP2(HO5)2 (mp-765312) | 0.7035 | 0.139 | 6 |
AsC4S2Cl2O2F13 (mp-560424) | 0.6785 | 0.226 | 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-6.4983 eV |
Corrected Energy-140.1721 eV
Uncorrected energy = -129.9661 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -140.1721 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)