Basic Information
Formula
KAgBr3
MP-ID
mp-998568
Elements
3
Sites
5
Density
4.1976
g/cm³
Volume
152.97
ų
Cell a
5.3536
Å
Cell b
5.3395
Å
Cell c
5.3512
Å
α Angle
89.88
°
β Angle
89.98
°
γ Angle
90.03
°
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 |
|---|---|---|---|
| 16.56 | 5.3536 | 82.9 | (1,0,0) |
| 16.57 | 5.3511 | 82.8 | (0,0,1) |
| 16.60 | 5.3395 | 82.6 | (0,1,0) |
| 23.50 | 3.7854 | 8.2 | (1,0,1) |
| 23.51 | 3.7840 | 8.1 | (1,0,-1) |
| 23.51 | 3.7835 | 8.1 | (0,1,1) |
| 23.53 | 3.7816 | 8.1 | (1,-1,0) |
| 23.54 | 3.7795 | 8.1 | (1,1,0) |
| 23.56 | 3.7759 | 8.2 | (0,1,-1) |
| 28.89 | 3.0900 | 28.5 | (1,-1,-1) |
| 28.90 | 3.0896 | 28.5 | (1,1,1) |
| 28.93 | 3.0866 | 28.4 | (1,-1,1) |
| 28.95 | 3.0847 | 28.4 | (1,1,-1) |
| 33.48 | 2.6768 | 100.0 | (2,0,0) |
| 33.49 | 2.6756 | 99.8 | (0,0,2) |
| 33.57 | 2.6698 | 99.1 | (0,2,0) |
| 37.56 | 2.3944 | 10.8 | (2,0,1) |
| 37.57 | 2.3940 | 10.9 | (0,1,2) |
| 37.58 | 2.3937 | 10.8 | (1,0,2) |
| 37.58 | 2.3936 | 10.8 | (2,0,-1) |
| 37.58 | 2.3935 | 10.9 | (2,-1,0) |
| 37.59 | 2.3930 | 10.9 | (1,0,-2) |
| 37.60 | 2.3924 | 10.9 | (2,1,0) |
| 37.62 | 2.3909 | 10.9 | (0,2,1) |
Energy Properties
Formation Energy/atom
-1.17094
eV/atom
Energy/atom
-2.94797
eV/atom
Energy above Hull
0.0079
eV/atom
Uncorrected Energy
-14.4372
eV/atom
Volume/atom
30.59
ų
c/a Ratio
0.9995
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
Br · 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
28.689%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8521
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-998568
Reference Citation
The crystal structure and related material properties of KAgBr3 were obtained from the Materials Project database (MP-ID: mp-998568, 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_KAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35361294
_cell_length_b 5.33953111
_cell_length_c 5.35115276
_cell_angle_alpha 89.88452946
_cell_angle_beta 89.97814515
_cell_angle_gamma 90.03146015
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgBr3
_chemical_formula_sum 'K1 Ag1 Br3'
_cell_volume 152.96654601
_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 0.00058490 0.00320760 0.00228341 1.0
Ag Ag1 1 0.50001715 0.51393619 0.50212619 1.0
Br Br2 1 -0.00008625 0.51401889 0.50530094 1.0
Br Br3 1 0.49738659 0.01393913 0.49821265 1.0
Br Br4 1 0.50209760 0.51489918 0.00207680 1.0
