Basic Information
Formula
KAgCl3
MP-ID
mp-998750
Elements
3
Sites
10
Density
3.2872
g/cm³
Volume
255.93
ų
Cell a
7.0717
Å
Cell b
7.0717
Å
Cell c
7.0717
Å
α Angle
61.04
°
β Angle
61.04
°
γ Angle
61.04
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 17.60 | 5.0386 | 100.0 | (1,1,0) |
| 24.79 | 3.5914 | 51.7 | (1,0,-1) |
| 25.19 | 3.5350 | 18.1 | (1,2,1) |
| 25.19 | 3.5350 | 36.2 | (2,1,1) |
| 29.35 | 3.0428 | 6.4 | (2,0,1) |
| 29.35 | 3.0428 | 1.3 | (2,1,0) |
| 30.57 | 2.9245 | 1.1 | (0,2,0) |
| 31.23 | 2.8640 | 1.0 | (2,2,2) |
| 35.64 | 2.5193 | 31.5 | (0,2,2) |
| 35.64 | 2.5193 | 62.9 | (2,2,0) |
| 38.65 | 2.3294 | 1.4 | (2,-1,0) |
| 38.65 | 2.3294 | 1.4 | (2,0,-1) |
| 39.75 | 2.2678 | 3.7 | (1,-2,-1) |
| 39.75 | 2.2678 | 18.7 | (2,1,-1) |
| 40.28 | 2.2392 | 21.8 | (3,1,2) |
| 40.28 | 2.2392 | 4.4 | (3,2,1) |
| 43.65 | 2.0735 | 16.3 | (2,-1,-1) |
| 43.90 | 2.0625 | 4.3 | (0,3,1) |
| 43.90 | 2.0625 | 21.5 | (3,1,0) |
| 44.63 | 2.0304 | 11.3 | (3,3,2) |
| 50.85 | 1.7957 | 26.5 | (2,0,-2) |
| 51.72 | 1.7675 | 29.2 | (4,2,2) |
| 53.37 | 1.7166 | 2.4 | (2,-1,-2) |
| 53.37 | 1.7166 | 1.2 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-1.39039
eV/atom
Energy/atom
-3.29437
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3550
eV/atom
Volume/atom
25.59
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
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
35.250%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9423
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-998750
Reference Citation
The crystal structure and related material properties of KAgCl3 were obtained from the Materials Project database (MP-ID: mp-998750, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07167123
_cell_length_b 7.07167202
_cell_length_c 7.07167184
_cell_angle_alpha 61.04256827
_cell_angle_beta 61.04257136
_cell_angle_gamma 61.04257547
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgCl3
_chemical_formula_sum 'K2 Ag2 Cl6'
_cell_volume 255.93481633
_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 0.25829849 0.25829849 0.25829849 1.0
K K1 1 0.75829849 0.75829849 0.75829849 1.0
Ag Ag2 1 0.00494441 0.00494441 0.00494441 1.0
Ag Ag3 1 0.50494441 0.50494441 0.50494441 1.0
Cl Cl4 1 0.25564484 0.79797084 0.71164141 1.0
Cl Cl5 1 0.79797084 0.71164141 0.25564484 1.0
Cl Cl6 1 0.71164141 0.25564484 0.79797084 1.0
Cl Cl7 1 0.21164141 0.29797084 0.75564484 1.0
Cl Cl8 1 0.75564484 0.21164141 0.29797084 1.0
Cl Cl9 1 0.29797084 0.75564484 0.21164141 1.0
