Basic Information
Formula
KCuCl3
MP-ID
mp-1023129
Elements
3
Sites
5
Density
3.1420
g/cm³
Volume
110.46
ų
Cell a
4.7981
Å
Cell b
4.7981
Å
Cell c
4.7981
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 18.49 | 4.7981 | 56.0 | (1,0,0) |
| 18.49 | 4.7981 | 56.0 | (0,0,1) |
| 18.49 | 4.7981 | 56.0 | (0,1,0) |
| 26.27 | 3.3927 | 61.3 | (1,0,1) |
| 26.27 | 3.3927 | 61.3 | (1,1,0) |
| 26.27 | 3.3927 | 61.3 | (0,1,1) |
| 32.32 | 2.7702 | 82.7 | (1,1,1) |
| 37.49 | 2.3990 | 100.0 | (2,0,0) |
| 37.49 | 2.3990 | 100.0 | (0,0,2) |
| 37.49 | 2.3990 | 100.0 | (0,2,0) |
| 42.11 | 2.1458 | 12.8 | (2,0,1) |
| 42.11 | 2.1458 | 12.8 | (2,1,0) |
| 42.11 | 2.1458 | 12.8 | (1,0,2) |
| 42.11 | 2.1458 | 25.5 | (1,2,0) |
| 42.11 | 2.1458 | 12.8 | (0,2,1) |
| 46.35 | 1.9588 | 25.6 | (2,1,1) |
| 46.35 | 1.9588 | 25.6 | (1,1,2) |
| 46.35 | 1.9588 | 25.6 | (1,2,1) |
| 54.06 | 1.6964 | 61.4 | (2,0,2) |
| 54.06 | 1.6964 | 61.4 | (2,2,0) |
| 54.06 | 1.6964 | 61.4 | (0,2,2) |
| 57.63 | 1.5994 | 2.4 | (3,0,0) |
| 57.63 | 1.5994 | 9.5 | (2,1,2) |
| 57.63 | 1.5994 | 9.5 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.42814
eV/atom
Energy/atom
-3.58337
eV/atom
Energy above Hull
0.0308
eV/atom
Uncorrected Energy
-8.3248
eV/atom
Volume/atom
22.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5089
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004610
μB/ų
Elastic Properties
KVRH
38.496
GPa
GVRH
17.300
GPa
Young's Modulus E
45.138
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.225
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.031
Lame λ
26.963
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.866%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9456
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023129
Reference Citation
The crystal structure and related material properties of KCuCl3 were obtained from the Materials Project database (MP-ID: mp-1023129, 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_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79805545
_cell_length_b 4.79804927
_cell_length_c 4.79805133
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl3
_chemical_formula_sum 'K1 Cu1 Cl3'
_cell_volume 110.45741003
_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
K K0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 -0.00000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.50000000 -0.00000000 0.50000000 1.0
Cl Cl4 1 0.50000000 0.50000000 -0.00000000 1.0
