Final Magnetic Moment0.002 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-2.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + LiMnPO4 |
Band Gap0.641 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 322.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 282.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 322.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 201.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 220.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 146.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 184.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 306.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 306.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 241.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 120.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 220.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 201.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 201.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 306.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 201.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 220.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 322.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 120.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 220.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 161.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 184.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 276.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 201.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 276.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 100.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 276.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 282.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 276.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 184.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 73.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 306.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 100.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 241.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 282.2 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 282.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 201.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 201.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 201.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 241.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 322.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 201.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 282.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 220.3 |
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 |
---|---|---|---|
Cu4P2O9 (mp-21730) | 0.5600 | 0.019 | 3 |
Cu5(PO5)2 (mp-27589) | 0.7087 | 0.004 | 3 |
Li2CrO4 (mp-763266) | 0.6658 | 0.050 | 3 |
Li2CrO4 (mp-769803) | 0.7259 | 0.070 | 3 |
Ni4P2O9 (mp-776993) | 0.6044 | 0.200 | 3 |
Li3Mn3(PO4)4 (mp-32017) | 0.6265 | 0.112 | 4 |
LiCoPO4 (mp-761670) | 0.6398 | 0.081 | 4 |
Mn2BiPO6 (mp-565947) | 0.5652 | 0.000 | 4 |
Zn2BiPO6 (mvc-16187) | 0.5672 | 0.035 | 4 |
Mg2VBiO6 (mp-25722) | 0.6458 | 0.007 | 4 |
Li2MnPHO5 (mp-782645) | 0.6987 | 0.057 | 5 |
LiFe3SiPO8 (mp-743761) | 0.5564 | 0.221 | 5 |
Li2FePHO5 (mp-851030) | 0.7305 | 0.215 | 5 |
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-7.0695 eV |
Corrected Energy-312.6118 eV
Uncorrected energy = -282.7798 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -312.6118 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)