material

CaCl2

ID:

mp-22904

DOI:

10.17188/1199070


Tags: Calcium chloride Calcium chloride - HT

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.793 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
2.11 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
5.355 eV

In 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.

Space Group

Hermann Mauguin
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 1> <1 1 0> 0.003 307.7
CdS (mp-672) <1 0 0> <1 1 0> 0.007 115.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.009 82.9
CdS (mp-672) <0 0 1> <1 0 0> 0.011 244.7
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.016 99.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.021 207.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.022 136.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.025 244.7
AlN (mp-661) <1 0 1> <1 1 0> 0.025 269.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 54.4
TiO2 (mp-390) <1 0 0> <1 0 1> 0.032 148.8
GaN (mp-804) <1 0 0> <1 0 0> 0.033 136.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.035 108.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.039 163.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.039 217.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.041 136.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.043 217.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.046 76.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.047 115.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.052 299.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.052 299.1
C (mp-48) <1 1 0> <1 0 1> 0.052 99.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.052 299.1
C (mp-66) <1 1 1> <1 0 0> 0.055 244.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.058 244.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.059 41.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.062 153.8
C (mp-48) <0 0 1> <1 1 0> 0.067 115.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.067 192.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.074 299.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.075 271.9
CdS (mp-672) <1 1 1> <0 0 1> 0.075 207.3
Te2W (mp-22693) <1 0 0> <1 0 1> 0.077 99.2
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.079 198.3
BN (mp-984) <1 1 0> <1 0 1> 0.079 99.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.083 163.2
Al (mp-134) <1 0 0> <0 0 1> 0.086 82.9
PbS (mp-21276) <1 1 1> <1 1 0> 0.087 307.7
Mg (mp-153) <1 0 0> <1 0 0> 0.090 136.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.093 190.4
SiC (mp-8062) <1 1 0> <1 0 1> 0.094 247.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.096 99.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.097 326.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.099 307.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.101 299.1
C (mp-48) <1 1 1> <1 0 0> 0.105 136.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.105 198.3
ZnO (mp-2133) <0 0 1> <1 0 1> 0.106 148.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.107 190.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.110 163.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 25 25 0 0 0
25 41 29 0 0 0
25 29 41 0 0 0
0 0 0 30 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
24.1 -8.4 -8.4 0 0 0
-8.4 50.9 -30.9 0 0 0
-8.4 -30.9 50.9 0 0 0
0 0 0 33.1 0 0
0 0 0 0 87.7 0
0 0 0 0 0 87.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
1.53
Poisson's Ratio
0.32

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 2.71
Dielectric Tensor εij (total)
6.32 -0.00 0.00
0.00 7.59 0.01
0.00 0.01 7.58
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.74
Polycrystalline dielectric constant εpoly
(total)
7.16
Refractive Index n
1.65
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Cl Ca_sv
Final Energy/Atom
-4.2950 eV
Corrected Energy
-25.7698 eV
-25.7698 eV = -25.7698 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246417
  • 56421
  • 56422

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)