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CaCl2

Elasticity Data ELA

MP-ID: mp-22904 · Space group: P4_2/mnm (#136)

Basic Information

Formula
CaCl2
MP-ID
mp-22904
Elements
2
Sites
6
Density
2.1471
g/cm³
Volume
171.67
ų
Cell a
4.1843
Å
Cell b
6.4052
Å
Cell c
6.4052
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.60 4.5292 84.2 (0,1,1)
25.43 3.5031 11.4 (1,1,0)
27.86 3.2026 2.9 (0,2,0)
29.05 3.0735 100.0 (1,1,1)
31.22 2.8645 34.8 (0,2,1)
38.07 2.3637 80.1 (1,2,1)
39.81 2.2646 35.0 (0,2,2)
43.24 2.0922 23.2 (2,0,0)
44.74 2.0255 3.5 (0,3,1)
45.55 1.9916 4.5 (1,2,2)
47.83 1.9018 54.3 (1,3,0)
47.89 1.8993 13.2 (2,1,1)
50.03 1.8231 11.4 (1,3,1)
51.44 1.7765 2.2 (0,3,2)
54.30 1.6895 11.5 (2,2,1)
57.56 1.6013 4.9 (0,4,0)
59.50 1.5535 10.4 (0,4,1)
60.22 1.5367 17.9 (2,2,2)
61.41 1.5097 9.8 (0,3,3)
63.92 1.4564 5.6 (1,4,1)
63.98 1.4553 2.2 (2,3,1)
65.13 1.4323 1.7 (0,4,2)
69.35 1.3551 5.5 (1,4,2)
69.40 1.3542 1.7 (2,3,2)
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Energy Properties

Formation Energy/atom
-2.80350
eV/atom
Energy/atom
-4.70439
eV/atom
Energy above Hull
0.0019
eV/atom
Uncorrected Energy
-9.0932
eV/atom
Volume/atom
28.61
ų
c/a Ratio
1.5308

Electronic Properties

Metallic
Non-metal
Band Gap
5.353
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
31.987
GPa
GVRH
12.661
GPa
Young's Modulus E
33.556
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.526
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.627
Lame λ
23.546
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6270
Homogeneous Poisson ν
0.3250
Debye Temperature
371.9
K
Sound Velocity
2,721.2
m/s
Homogeneity
0.3250

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22904
Reference Citation

The crystal structure and related material properties of CaCl2 were obtained from the Materials Project database (MP-ID: mp-22904, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18432545
_cell_length_b   6.40523845
_cell_length_c   6.40523845
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl2
_chemical_formula_sum   'Ca2 Cl4'
_cell_volume   171.67065332
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cl  Cl2  1  0.00000000  0.69679613  0.69679613  1.0
  Cl  Cl3  1  0.50000000  0.80320387  0.19679613  1.0
  Cl  Cl4  1  0.00000000  0.30320387  0.30320387  1.0
  Cl  Cl5  1  0.50000000  0.19679613  0.80320387  1.0
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