Basic Information
Formula
KAgCl3
MP-ID
mp-998554
Elements
3
Sites
5
Density
3.2484
g/cm³
Volume
129.50
ų
Cell a
5.0552
Å
Cell b
5.0553
Å
Cell c
5.0672
Å
α Angle
90.03
°
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 |
|---|---|---|---|
| 17.50 | 5.0672 | 100.0 | (0,0,1) |
| 17.54 | 5.0553 | 99.2 | (0,1,0) |
| 17.54 | 5.0552 | 99.2 | (1,0,0) |
| 24.87 | 3.5798 | 50.1 | (0,1,-1) |
| 24.88 | 3.5789 | 50.0 | (1,0,-1) |
| 24.88 | 3.5788 | 50.0 | (1,0,1) |
| 24.89 | 3.5779 | 49.9 | (0,1,1) |
| 24.91 | 3.5747 | 49.9 | (1,1,0) |
| 24.91 | 3.5745 | 49.9 | (1,-1,0) |
| 30.60 | 2.9215 | 3.1 | (1,1,-1) |
| 30.60 | 2.9214 | 3.1 | (1,-1,1) |
| 30.61 | 2.9204 | 3.1 | (1,1,1) |
| 30.61 | 2.9204 | 3.0 | (1,-1,-1) |
| 35.43 | 2.5336 | 97.0 | (0,0,2) |
| 35.52 | 2.5277 | 96.5 | (0,2,0) |
| 35.52 | 2.5276 | 96.5 | (2,0,0) |
| 39.79 | 2.2656 | 12.1 | (0,1,-2) |
| 39.80 | 2.2651 | 12.1 | (1,0,-2) |
| 39.80 | 2.2650 | 12.1 | (1,0,2) |
| 39.81 | 2.2646 | 12.1 | (0,1,2) |
| 39.85 | 2.2624 | 12.0 | (0,2,-1) |
| 39.86 | 2.2619 | 12.0 | (2,0,-1) |
| 39.86 | 2.2618 | 12.0 | (2,0,1) |
| 39.86 | 2.2614 | 12.0 | (0,2,1) |
Energy Properties
Formation Energy/atom
-1.38849
eV/atom
Energy/atom
-3.29247
eV/atom
Energy above Hull
0.0019
eV/atom
Uncorrected Energy
-10.3531
eV/atom
Volume/atom
25.90
ų
c/a Ratio
1.0024
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2725
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002100
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-998554
Reference Citation
The crystal structure and related material properties of KAgCl3 were obtained from the Materials Project database (MP-ID: mp-998554, 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_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05519060
_cell_length_b 5.05530012
_cell_length_c 5.06723867
_cell_angle_alpha 90.03159851
_cell_angle_beta 90.00151249
_cell_angle_gamma 89.99824553
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgCl3
_chemical_formula_sum 'K1 Ag1 Cl3'
_cell_volume 129.49582651
_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 0.99919943 0.99897299 0.99676584 1.0
Ag Ag1 1 0.50006808 0.49773563 0.48614024 1.0
Cl Cl2 1 0.00007850 0.49514981 0.48493709 1.0
Cl Cl3 1 0.50176018 0.50044701 0.98600630 1.0
Cl Cl4 1 0.49889181 0.99769056 0.48615353 1.0
