material
CaCl2
ID:
mp-23214
DOI:
10.17188/1199332
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 OrderingUnknown |
Formation Energy / Atom-2.793 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCl2 |
Band Gap5.395 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaTe (mp-542812) | <0 0 1> | <0 1 1> | 76.5 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 320.6 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 133.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 133.6 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 106.9 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 114.8 |
| InP (mp-20351) | <1 1 1> | <0 1 1> | 306.0 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 98.4 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 98.4 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 187.0 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 267.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 213.7 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 82.6 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 246.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 240.5 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 133.6 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 289.1 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 320.6 |
| ZnO (mp-2133) | <0 0 1> | <1 1 0> | 148.7 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 219.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 219.0 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 160.3 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 301.1 |
| Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 281.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 133.6 |
| Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 109.5 |
| LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 98.4 |
| CsI (mp-614603) | <1 0 0> | <1 0 1> | 246.0 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 106.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 191.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 320.6 |
| PbS (mp-21276) | <1 1 0> | <0 1 1> | 153.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 293.9 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 76.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.3 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 165.2 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 293.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 98.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.2 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 123.9 |
| YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 191.3 |
| GaSb (mp-1156) | <1 1 0> | <1 0 0> | 165.2 |
| Mg (mp-153) | <1 1 1> | <0 1 1> | 153.0 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 123.9 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 206.5 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 240.5 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 293.9 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 160.3 |
| KCl (mp-23193) | <1 1 0> | <0 1 1> | 114.8 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 38 | 28 | 22 | 0 | 0 | 0 |
| 28 | 42 | 24 | 0 | 0 | 0 |
| 22 | 24 | 56 | 0 | 0 | 0 |
| 0 | 0 | 0 | 12 | 0 | 0 |
| 0 | 0 | 0 | 0 | 11 | 0 |
| 0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 56.1 | -33.9 | -7.4 | 0 | 0 | 0 |
| -33.9 | 52.3 | -9.2 | 0 | 0 | 0 |
| -7.4 | -9.2 | 24.9 | 0 | 0 | 0 |
| 0 | 0 | 0 | 83 | 0 | 0 |
| 0 | 0 | 0 | 0 | 93.9 | 0 |
| 0 | 0 | 0 | 0 | 0 | 33.7 |
Shear Modulus GV15 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy1.64 |
Poisson's Ratio0.32 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.81 | -0.00 | 0.00 |
| -0.00 | 2.71 | -0.00 |
| 0.00 | -0.00 | 2.73 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 6.36 | 0.00 | 0.00 |
| 0.00 | 7.34 | 0.00 |
| 0.00 | 0.00 | 7.80 |
Polycrystalline dielectric constant
εpoly∞
2.75
|
Polycrystalline dielectric constant
εpoly
7.17
|
Refractive Index n1.66 |
Potentially ferroelectric?False |
Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrLiNiF6 (mp-559663) | 0.3142 | 0.000 | 4 |
| Ta2CrNO5 (mp-849504) | 0.3246 | 0.062 | 4 |
| Ta2CrNO5 (mp-782717) | 0.3084 | 0.065 | 4 |
| LiCo3(OF3)2 (mp-850982) | 0.3084 | 0.086 | 4 |
| LiV3(OF3)2 (mp-868491) | 0.2807 | 0.046 | 4 |
| MnO2 (mvc-6934) | 0.1376 | 0.039 | 2 |
| RhI2 (mp-862601) | 0.1397 | 0.000 | 2 |
| CaCl2 (mp-22904) | 0.1383 | 0.000 | 2 |
| NiF2 (mp-566755) | 0.1232 | 0.001 | 2 |
| MnO2 (mp-510408) | 0.1389 | 0.035 | 2 |
| Ga2TeO6 (mp-28931) | 0.1576 | 0.000 | 3 |
| HfZrO4 (mp-754134) | 0.1283 | 0.039 | 3 |
| SrCaI4 (mp-850277) | 0.1520 | 0.035 | 3 |
| TiVO4 (mp-690490) | 0.1616 | 0.033 | 3 |
| NbCrO4 (mp-690470) | 0.1511 | 0.027 | 3 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Cl Ca_sv |
Final Energy/Atom-4.2948 eV |
Corrected Energy-25.7690 eV
-25.7690 eV = -25.7690 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 246416
- 51238
- 26686
- 26158
Submitted by
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)