material
BaCaI4
ID:
mp-766348
DOI:
10.17188/1296846
Final Magnetic Moment0.000 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 / Atom0.060 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
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 | 0.048 | 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 | 0.041 | 4 |
| YBi(WO4)2 (mvc-679) | 0.5676 | 0.021 | 4 |
| YSn(WO4)2 (mvc-705) | 0.5960 | 0.091 | 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-3.3293 eV |
Corrected Energy-79.9035 eV
-79.9035 eV = -79.9035 eV (uncorrected energy)
|
|
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)