Final Magnetic Moment14.027 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-2.122 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density5.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaMnO3 + Mn2O3 + BaMn6O12 |
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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 278.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 216.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 100.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 154.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 218.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 340.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 123.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 350.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 218.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 216.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 306.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 218.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 309.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 201.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 123.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 306.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 247.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 309.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 309.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 154.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 247.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 340.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 340.4 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 306.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 216.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 340.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 306.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 210.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 92.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 306.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 154.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 278.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 154.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 154.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 218.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 350.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 216.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 278.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 154.7 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 100.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 154.7 |
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 |
---|---|---|---|
K(MoO2)4 (mp-650817) | 0.5489 | 0.172 | 3 |
K(RuO2)4 (mp-5628) | 0.3915 | 0.000 | 3 |
Ba(RuO2)6 (mp-561944) | 0.6158 | 0.018 | 3 |
Ca(WO2)4 (mvc-165) | 0.5061 | 0.323 | 3 |
Ca(MoO2)4 (mvc-152) | 0.5256 | 0.155 | 3 |
BaNb2(FeO3)4 (mp-1021950) | 0.7411 | 0.108 | 4 |
EuTiClO3 (mp-555860) | 0.7494 | 0.000 | 4 |
MoO2 (mvc-13677) | 0.7252 | 0.082 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv Mn_pv O |
Final Energy/Atom-7.1845 eV |
Corrected Energy-105.7397 eV
-105.7397 eV = -93.3979 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
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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)