Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.724 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(AsO3)2 + CO2 + Na4Mn2O5 + O2 |
Band Gap1.082 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 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 69.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 250.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 300.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 139.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 173.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 173.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 119.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 173.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 299.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 208.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 243.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 243.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 139.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 202.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 299.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 104.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 252.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 312.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 173.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 243.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 173.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 243.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 212.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 200.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 347.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 212.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 34.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 312.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 67.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 202.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 239.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 312.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 139.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 -1> | 168.3 |
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 |
---|---|---|---|
Li3V(SiO3)3 (mp-767592) | 0.6810 | 0.123 | 4 |
Li2Mg11(WO4)12 (mp-853222) | 0.6462 | 0.120 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6927 | 0.063 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6771 | 0.124 | 4 |
MnZnPO5 (mvc-3247) | 0.6882 | 0.029 | 4 |
NaSbAsCO7 (mp-768815) | 0.2783 | 0.098 | 5 |
NaMnPCO7 (mp-775526) | 0.2865 | 0.120 | 5 |
NaCrAsCO7 (mp-773138) | 0.2100 | 0.113 | 5 |
NaCoAsCO7 (mp-772678) | 0.1929 | 0.045 | 5 |
NaMnPCO7 (mp-769584) | 0.2686 | 0.123 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv As C O |
Final Energy/Atom-6.4875 eV |
Corrected Energy-155.6799 eV
Uncorrected energy = -142.7259 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 = -155.6799 eV
|
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)