material
Ba4La6Mn5In5O30
ID:
mp-720201
Final Magnetic Moment16.000 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-2.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.126 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2In2O5 + La5Mn5O16 + BaO2 + In2O3 + La2O3 |
Band Gap0.140 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 287.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 230.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 115.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 287.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 156.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 287.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 287.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 172.7 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 57.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 115.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 230.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 115.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 115.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 287.9 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 57.6 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 230.3 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 140.4 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 156.3 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 140.4 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 156.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.7 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 287.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 136.9 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 115.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 287.9 |
| C (mp-66) | <1 1 1> | <0 0 1> | 172.7 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 57.6 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 136.9 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 172.7 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 287.9 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 156.3 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 172.7 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 287.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 287.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 115.1 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 57.6 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 230.3 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 172.7 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 156.3 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sr2LiNb3O10 (mp-756854) | 0.7348 | 0.043 | 4 |
| LiLa5Ti8O24 (mp-767070) | 0.6765 | 0.039 | 4 |
| BaTbMn2O6 (mp-566190) | 0.6452 | 0.072 | 4 |
| BaLaMnInO6 (mp-697820) | 0.6934 | 0.238 | 5 |
| Ba18Pr9Sn4Sb5O54 (mp-695389) | 0.6899 | 0.040 | 5 |
| Na3Sr4Nd3Ti10O30 (mp-686697) | 0.6009 | 0.018 | 5 |
| Sr14La6Mg3Ti17O60 (mp-686467) | 0.5297 | 0.007 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv La Mn_pv In_d O |
Final Energy/Atom-7.0234 eV |
Corrected Energy-380.6447 eV
-380.6447 eV = -351.1718 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 8.4043 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)