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-1.864 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 246.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 149.0 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 246.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 211.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 208.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 274.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 351.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 195.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 140.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 281.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 246.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 119.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 268.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 247.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 175.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 273.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 238.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 195.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 208.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 195.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 273.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 273.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 165.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 105.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 263.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 195.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 140.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 281.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 70.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 175.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 263.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 156.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 299.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 175.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 59.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 247.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 211.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 70.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 105.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 105.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 195.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 149.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 105.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 268.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 351.8 |
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 |
---|---|---|---|
Cr(FeSe2)2 (mp-673844) | 0.5651 | 0.390 | 3 |
Eu2BrO2 (mp-605786) | 0.3419 | 0.000 | 3 |
Li3YbCl6 (mp-673763) | 0.6532 | 0.058 | 3 |
Na2MnO2 (mp-775528) | 0.6703 | 0.029 | 3 |
Sm2IO2 (mp-553121) | 0.5791 | 0.096 | 3 |
K2Li3CrO4 (mp-767808) | 0.4359 | 0.137 | 4 |
K2Li3MnO4 (mp-773442) | 0.4832 | 0.174 | 4 |
KLiCoO2 (mp-765535) | 0.3046 | 0.519 | 4 |
KLiZnO2 (mp-551092) | 0.2588 | 0.000 | 4 |
K2Li3CoO4 (mp-761715) | 0.4730 | 0.043 | 4 |
Bi2O3 (mp-23262) | 0.7137 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Li_sv Mn_pv O |
Final Energy/Atom-5.6619 eV |
Corrected Energy-125.4066 eV
Uncorrected energy = -113.2386 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -125.4066 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)