material
BaCaI4
ID:
mp-766348
DOI:
10.17188/1296846
Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.659 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaI2 + BaI2 |
Band Gap3.631 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
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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Apply Gaussian smoothing:
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 329.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 329.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 263.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.9 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 140.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 263.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 140.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 329.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 140.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 329.3 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 329.3 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 263.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 65.9 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 140.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 329.3 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 197.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 197.6 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 263.5 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 65.9 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 140.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 131.7 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 197.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 329.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 329.3 |
| C (mp-66) | <1 0 0> | <0 0 1> | 329.3 |
| C (mp-66) | <1 1 0> | <0 0 1> | 329.3 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 131.7 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 140.1 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 65.9 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 263.5 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 263.5 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 329.3 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 263.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 329.3 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 197.6 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 131.7 |
| TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 140.1 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 65.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 329.3 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 263.5 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 329.3 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 140.1 |
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 |
|---|---|---|---|
| HoTaO4 (mp-5985) | 0.3662 | 0.000 | 3 |
| BaSrI4 (mp-752408) | 0.3496 | 0.049 | 3 |
| ErTaO4 (mp-3444) | 0.3670 | 0.000 | 3 |
| YTaO4 (mp-5377) | 0.3710 | 0.000 | 3 |
| TmTaO4 (mp-12933) | 0.3636 | 0.000 | 3 |
| KNd(WO4)2 (mp-566034) | 0.7473 | 0.000 | 4 |
| YSb(WO4)2 (mvc-675) | 0.5573 | 0.039 | 4 |
| YBi(WO4)2 (mvc-679) | 0.5676 | 0.018 | 4 |
| YSn(WO4)2 (mvc-705) | 0.5960 | 0.089 | 4 |
| ZrTe5 (mp-605) | 0.7099 | 0.000 | 2 |
| HfTe5 (mp-1168) | 0.7195 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv I |
Final Energy/Atom-3.3289 eV |
Corrected Energy-79.8941 eV
-79.8941 eV = -79.8941 eV (uncorrected energy)
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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)