material
Ba2Mg2Mn3Tl2O10
ID:
mp-1046498
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
Final Magnetic Moment11.872 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-2.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.183 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa5Mn5O14 + Ba6Mn5O16 + Mn3O4 + Tl2O + MgO |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 126.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 197.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 239.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 126.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 155.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 84.6 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 234.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 227.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 214.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 214.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 253.8 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 211.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 126.9 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 267.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 126.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 227.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 380.7 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 214.1 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 110.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 155.1 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 107.7 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 304.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 253.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 352.5 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 211.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 126.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 338.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 126.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 112.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 352.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 324.3 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 253.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 70.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 310.2 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 352.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 267.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 282.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 253.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 225.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.6 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 282.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 70.5 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 310.2 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 352.5 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv Mg_pv Mn_pv Tl_d O |
Final Energy/Atom-6.1456 eV |
Corrected Energy-128.8318 eV
-128.8318 eV = -116.7663 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 5.0426 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)