material
Ba2Tl2Zn2Cr3O10
ID:
mvc-3164
DOI:
10.17188/1320471
Final Magnetic Moment9.311 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-1.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.271 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2CrO4 + Tl2O + ZnO + ZnCr2O4 |
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) | <1 0 0> | <0 0 1> | 211.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 75.7 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 196.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.3 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.4 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 242.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 242.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 196.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 166.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 166.5 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 211.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 317.9 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 214.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 363.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 242.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 242.2 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 272.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 217.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 310.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 227.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.6 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 232.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 227.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 348.2 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 303.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.2 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 302.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 232.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 227.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.5 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 227.1 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 302.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 287.6 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.4 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 317.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 242.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca3(FeN2)2 (mvc-11768) | 0.7372 | 0.100 | 3 |
| K2PbO2 (mp-556517) | 0.7424 | 0.000 | 3 |
| Li3VO3F2 (mp-764231) | 0.6767 | 0.112 | 4 |
| Sr2YSb2O7 (mvc-10836) | 0.6673 | 0.349 | 4 |
| Na5MoNO4 (mp-565866) | 0.6991 | 0.002 | 4 |
| Ba2Mg2Tl2Sn3O10 (mvc-2769) | 0.7276 | 0.308 | 5 |
| Ba2Ti3Tl2Zn2O10 (mvc-2821) | 0.4364 | 0.422 | 5 |
| Ba2Mg2Tl2Cr3O10 (mvc-3041) | 0.6496 | 0.302 | 5 |
| Ba2Mg2Tl2W3O10 (mvc-3066) | 0.7033 | 0.576 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ba_sv Tl_d Zn Cr_pv O |
Final Energy/Atom-5.9263 eV |
Corrected Energy-125.6623 eV
-125.6623 eV = -112.6004 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.0390 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)