Basic Information
Formula
CuCl2
MP-ID
mp-30999
Elements
2
Sites
3
Density
3.2611
g/cm³
Volume
68.46
ų
Cell a
3.3070
Å
Cell b
3.8390
Å
Cell c
6.2008
Å
α Angle
82.46
°
β Angle
74.53
°
γ Angle
64.49
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.83 | 5.9752 | 100.0 | (0,0,1) |
| 25.72 | 3.4641 | 28.5 | (0,1,0) |
| 30.06 | 2.9726 | 56.8 | (0,1,-1) |
| 30.82 | 2.9011 | 17.4 | (1,0,0) |
| 37.51 | 2.3979 | 56.7 | (1,1,2) |
| 37.81 | 2.3792 | 5.4 | (1,0,2) |
| 37.81 | 2.3792 | 5.4 | (1,1,-1) |
| 39.46 | 2.2838 | 1.9 | (0,1,2) |
| 40.23 | 2.2416 | 7.6 | (0,1,-2) |
| 45.54 | 1.9917 | 1.4 | (0,0,3) |
| 48.57 | 1.8746 | 24.9 | (1,-1,0) |
| 48.61 | 1.8730 | 6.9 | (1,1,3) |
| 48.61 | 1.8730 | 6.9 | (1,0,-2) |
| 48.82 | 1.8656 | 2.2 | (1,-1,1) |
| 48.82 | 1.8656 | 2.2 | (1,2,0) |
| 49.02 | 1.8582 | 12.3 | (1,0,3) |
| 49.02 | 1.8582 | 12.3 | (1,1,-2) |
| 52.57 | 1.7409 | 8.4 | (0,1,3) |
| 53.24 | 1.7204 | 10.7 | (1,-1,-1) |
| 55.52 | 1.6552 | 3.1 | (0,2,-1) |
| 55.58 | 1.6535 | 8.5 | (2,1,1) |
| 57.86 | 1.5936 | 2.5 | (2,1,2) |
| 57.86 | 1.5936 | 2.5 | (2,1,0) |
| 61.36 | 1.5109 | 4.9 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.91681
eV/atom
Energy/atom
-3.51557
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.3873
eV/atom
Volume/atom
22.82
ų
c/a Ratio
1.8750
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.014610
μB/ų
Elastic Properties
KVRH
6.140
GPa
GVRH
4.404
GPa
Young's Modulus E
10.663
GPa
Poisson Ratio ν
0.211
Pugh Ratio K/G
1.394
Vickers Hardness Est.
0.227
GPa
Ductility
Ductile
Anisotropy
62.921
Lame λ
3.204
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
62.9210
Homogeneous Poisson ν
0.2110
Debye Temperature
173.0
K
Sound Velocity
1,284.4
m/s
Homogeneity
0.2110
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30999
Reference Citation
The crystal structure and related material properties of CuCl2 were obtained from the Materials Project database (MP-ID: mp-30999, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30704059
_cell_length_b 3.83902097
_cell_length_c 6.20078633
_cell_angle_alpha 82.45655195
_cell_angle_beta 74.53419217
_cell_angle_gamma 64.48712910
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuCl2
_chemical_formula_sum 'Cu1 Cl2'
_cell_volume 68.46259636
_cell_formula_units_Z 1
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
Cu Cu0 1 -0.00000000 -0.00000000 0.00000000 1.0
Cl Cl1 1 0.27593146 0.22187364 0.22626345 1.0
Cl Cl2 1 0.72406854 0.77812636 0.77373655 1.0
