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-2.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Mn2P2O7 |
Band Gap2.324 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 MauguinImma [74] |
Hall-I 2b 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 234.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 234.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 126.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 140.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 297.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 234.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 273.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 182.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 313.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 313.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 234.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 156.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 234.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 187.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 156.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 328.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 234.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 328.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 140.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 140.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 328.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 187.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 313.2 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 91.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 219.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 328.3 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 182.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 297.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 328.3 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 156.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 297.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 297.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 297.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 234.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 140.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 140.7 |
Au (mp-81) | <1 1 0> | <0 1 1> | 273.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 187.6 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 156.6 |
C (mp-48) | <1 0 1> | <1 0 1> | 219.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 99.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 273.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 91.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 328.3 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 234.9 |
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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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-6.9214 eV |
Corrected Energy-179.0685 eV
Uncorrected energy = -166.1145 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -179.0685 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)