Final Magnetic Moment10.000 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-2.636 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density5.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa6Mn5O16 + Ba3Mn2O8 + Ba4Mn3O10 + Pr2O3 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 272.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 272.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 333.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 242.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 333.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 363.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 242.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 363.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 212.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 272.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 272.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 303.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 212.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 242.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 272.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 242.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 333.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 212.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 242.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 363.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 90.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 90.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 177.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 272.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 151.5 |
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 |
---|---|---|---|
SrCrO3 (mp-761337) | 0.6460 | 0.058 | 3 |
K4I2O9 (mp-27764) | 0.6544 | 0.000 | 3 |
SrTiO3 (mp-776018) | 0.6301 | 0.039 | 3 |
BaTiO3 (mp-558125) | 0.6318 | 0.003 | 3 |
RbMgF3 (mp-541813) | 0.6692 | 0.000 | 3 |
Ba3CaRu2O9 (mp-6443) | 0.3725 | 0.000 | 4 |
Ba4PrMn3O12 (mp-689498) | 0.0251 | 0.023 | 4 |
Ba4NdMn3O12 (mp-565816) | 0.0933 | 0.019 | 4 |
Ba4CeMn3O12 (mp-566188) | 0.2835 | 0.000 | 4 |
Cs2NaTiF6 (mp-15634) | 0.4007 | 0.000 | 4 |
Ba3CaZrWO9 (mp-736122) | 0.7236 | 0.175 | 5 |
Ba6Tb3Nb(SnO9)2 (mp-686370) | 0.7248 | 0.083 | 5 |
K2NaMo(OF)3 (mp-706271) | 0.7199 | 0.022 | 5 |
Cs4KLiGa2F12 (mp-15079) | 0.5187 | 0.000 | 5 |
Cs4KLiFe2F12 (mp-561000) | 0.4682 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv Pr_3 Mn_pv O |
Final Energy/Atom-6.9286 eV |
Corrected Energy-152.0428 eV
-152.0428 eV = -138.5728 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.0426 eV (MP Advanced 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)