Basic Information
Formula
RbAgCl3
MP-ID
mp-998201
Elements
3
Sites
5
Density
3.6070
g/cm³
Volume
137.97
ų
Cell a
5.1655
Å
Cell b
5.1671
Å
Cell c
5.1693
Å
α Angle
89.94
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 17.15 | 5.1693 | 18.6 | (0,0,1) |
| 17.16 | 5.1671 | 18.4 | (0,1,0) |
| 17.17 | 5.1655 | 18.4 | (1,0,0) |
| 24.34 | 3.6565 | 50.1 | (0,1,1) |
| 24.36 | 3.6539 | 100.0 | (1,0,1) |
| 24.37 | 3.6531 | 100.0 | (1,1,0) |
| 24.37 | 3.6524 | 49.9 | (0,1,-1) |
| 29.94 | 2.9844 | 15.8 | (1,1,1) |
| 29.96 | 2.9822 | 15.8 | (1,1,-1) |
| 34.71 | 2.5846 | 70.9 | (0,0,2) |
| 34.72 | 2.5836 | 70.9 | (0,2,0) |
| 34.73 | 2.5827 | 70.9 | (2,0,0) |
| 38.95 | 2.3126 | 2.1 | (0,1,2) |
| 38.96 | 2.3120 | 2.1 | (0,2,1) |
| 38.97 | 2.3114 | 4.2 | (1,0,2) |
| 38.98 | 2.3107 | 4.1 | (1,2,0) |
| 38.98 | 2.3106 | 2.2 | (0,1,-2) |
| 38.98 | 2.3104 | 4.1 | (2,0,1) |
| 38.99 | 2.3102 | 4.1 | (2,1,0) |
| 38.99 | 2.3100 | 2.1 | (0,2,-1) |
| 42.84 | 2.1107 | 22.4 | (1,1,2) |
| 42.85 | 2.1103 | 22.5 | (1,2,1) |
| 42.87 | 2.1096 | 22.5 | (2,1,1) |
| 42.88 | 2.1092 | 22.4 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-1.41880
eV/atom
Energy/atom
-3.29262
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-2.9242
eV/atom
Volume/atom
27.59
ų
c/a Ratio
1.0007
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
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
38.620%
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-998201
Reference Citation
The crystal structure and related material properties of RbAgCl3 were obtained from the Materials Project database (MP-ID: mp-998201, 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_RbAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16547500
_cell_length_b 5.16709600
_cell_length_c 5.16928315
_cell_angle_alpha 89.93675530
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAgCl3
_chemical_formula_sum 'Rb1 Ag1 Cl3'
_cell_volume 137.97069478
_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
Rb Rb0 1 0.00000000 0.99993200 0.99499500 1.0
Ag Ag1 1 0.50000000 0.50333600 0.48556600 1.0
Cl Cl2 1 0.00000000 0.50549500 0.48554700 1.0
Cl Cl3 1 0.50000000 0.49797500 0.98559000 1.0
Cl Cl4 1 0.50000000 0.00326000 0.48830300 1.0
