Basic Information
Formula
KCrCl3
MP-ID
mp-998420
Elements
3
Sites
5
Density
2.6620
g/cm³
Volume
123.17
ų
Cell a
4.9779
Å
Cell b
4.9779
Å
Cell c
4.9706
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 17.82 | 4.9779 | 39.7 | (1,0,0) |
| 17.84 | 4.9706 | 19.9 | (0,0,1) |
| 25.30 | 3.5199 | 22.5 | (1,1,0) |
| 25.32 | 3.5173 | 44.8 | (1,0,1) |
| 31.13 | 2.8726 | 68.1 | (1,1,1) |
| 36.09 | 2.4890 | 100.0 | (2,0,0) |
| 36.14 | 2.4853 | 49.6 | (0,0,2) |
| 40.52 | 2.2262 | 8.3 | (2,1,0) |
| 40.53 | 2.2255 | 8.4 | (2,0,1) |
| 40.57 | 2.2236 | 8.6 | (1,0,2) |
| 44.60 | 2.0317 | 18.1 | (2,1,1) |
| 44.63 | 2.0302 | 9.0 | (1,1,2) |
| 51.96 | 1.7600 | 30.6 | (2,2,0) |
| 52.00 | 1.7587 | 60.8 | (2,0,2) |
| 55.37 | 1.6593 | 1.5 | (3,0,0) |
| 55.38 | 1.6590 | 3.0 | (2,2,1) |
| 55.41 | 1.6582 | 6.2 | (2,1,2) |
| 58.65 | 1.5742 | 3.7 | (3,1,0) |
| 58.66 | 1.5739 | 3.7 | (3,0,1) |
| 58.73 | 1.5721 | 3.6 | (1,0,3) |
| 61.82 | 1.5007 | 14.1 | (3,1,1) |
| 61.90 | 1.4991 | 6.9 | (1,1,3) |
| 64.92 | 1.4363 | 28.9 | (2,2,2) |
| 67.89 | 1.3806 | 1.5 | (3,2,0) |
Energy Properties
Formation Energy/atom
-1.72664
eV/atom
Energy/atom
-4.99265
eV/atom
Energy above Hull
0.0227
eV/atom
Uncorrected Energy
-4.6243
eV/atom
Volume/atom
24.63
ų
c/a Ratio
0.9985
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0042
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.032510
μB/ų
Elastic Properties
Elastic data not available
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
0.9774
smaller = more stable mixing
VEC
4.400
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-998420
Reference Citation
The crystal structure and related material properties of KCrCl3 were obtained from the Materials Project database (MP-ID: mp-998420, 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_KCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97792000
_cell_length_b 4.97792000
_cell_length_c 4.97061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrCl3
_chemical_formula_sum 'K1 Cr1 Cl3'
_cell_volume 123.17031129
_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 0.99675800 1.0
Cr Cr1 1 0.50000000 0.50000000 0.48507000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.48536500 1.0
Cl Cl3 1 0.50000000 0.50000000 0.98504200 1.0
Cl Cl4 1 0.00000000 0.50000000 0.48536500 1.0
