Basic Information
Formula
KCrCl3
MP-ID
mp-998397
Elements
3
Sites
10
Density
2.6793
g/cm³
Volume
244.75
ų
Cell a
7.0018
Å
Cell b
7.0018
Å
Cell c
7.0018
Å
α Angle
60.37
°
β Angle
60.37
°
γ Angle
60.37
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 17.87 | 4.9647 | 59.9 | (1,1,0) |
| 25.30 | 3.5204 | 34.6 | (1,0,-1) |
| 25.44 | 3.5008 | 41.2 | (2,1,1) |
| 29.83 | 2.9953 | 22.3 | (2,1,0) |
| 31.14 | 2.8717 | 30.1 | (2,0,0) |
| 31.14 | 2.8717 | 15.0 | (0,0,2) |
| 31.38 | 2.8505 | 18.5 | (2,2,2) |
| 36.19 | 2.4824 | 100.0 | (2,0,2) |
| 36.19 | 2.4824 | 50.0 | (2,2,0) |
| 39.45 | 2.2840 | 7.9 | (2,0,-1) |
| 40.54 | 2.2253 | 10.2 | (2,1,-1) |
| 40.73 | 2.2153 | 16.6 | (3,2,1) |
| 44.58 | 2.0325 | 14.9 | (2,-1,-1) |
| 44.67 | 2.0287 | 12.9 | (3,1,0) |
| 44.67 | 2.0287 | 6.5 | (1,0,3) |
| 44.93 | 2.0175 | 8.1 | (3,3,2) |
| 47.58 | 1.9113 | 1.4 | (3,0,2) |
| 47.58 | 1.9113 | 2.8 | (3,2,0) |
| 51.95 | 1.7602 | 12.4 | (2,-2,0) |
| 51.95 | 1.7602 | 24.9 | (2,0,-2) |
| 52.26 | 1.7504 | 44.8 | (4,2,2) |
| 54.53 | 1.6829 | 6.6 | (2,-1,-2) |
| 54.53 | 1.6829 | 3.3 | (2,1,-2) |
| 54.75 | 1.6765 | 2.7 | (4,2,1) |
Energy Properties
Formation Energy/atom
-1.72946
eV/atom
Energy/atom
-4.99547
eV/atom
Energy above Hull
0.0199
eV/atom
Uncorrected Energy
-4.6271
eV/atom
Volume/atom
24.48
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
7.9978
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.032680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.521
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998397
Reference Citation
The crystal structure and related material properties of KCrCl3 were obtained from the Materials Project database (MP-ID: mp-998397, 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 7.00184001
_cell_length_b 7.00184001
_cell_length_c 7.00183967
_cell_angle_alpha 60.36852347
_cell_angle_beta 60.36852347
_cell_angle_gamma 60.36852729
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrCl3
_chemical_formula_sum 'K2 Cr2 Cl6'
_cell_volume 244.75224917
_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
K K0 1 0.73935000 0.73935000 0.73935000 1.0
K K1 1 0.23935000 0.23935000 0.23935000 1.0
Cr Cr2 1 0.99533600 0.99533600 0.99533600 1.0
Cr Cr3 1 0.49533600 0.49533600 0.49533600 1.0
Cl Cl4 1 0.74589200 0.20089000 0.29003200 1.0
Cl Cl5 1 0.20089000 0.29003200 0.74589200 1.0
Cl Cl6 1 0.29003200 0.74589200 0.20089000 1.0
Cl Cl7 1 0.79003200 0.70089000 0.24589200 1.0
Cl Cl8 1 0.24589200 0.79003200 0.70089000 1.0
Cl Cl9 1 0.70089000 0.24589200 0.79003200 1.0
