Basic Information
Formula
TlAgCl3
MP-ID
mp-998610
Elements
3
Sites
5
Density
5.3769
g/cm³
Volume
129.28
ų
Cell a
5.0581
Å
Cell b
5.0575
Å
Cell c
5.0537
Å
α Angle
89.99
°
β Angle
89.98
°
γ Angle
89.96
°
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 |
|---|---|---|---|
| 17.53 | 5.0580 | 6.0 | (1,0,0) |
| 17.54 | 5.0575 | 6.0 | (0,1,0) |
| 17.55 | 5.0537 | 6.6 | (0,0,1) |
| 24.89 | 3.5777 | 100.0 | (1,1,0) |
| 24.90 | 3.5757 | 99.8 | (1,0,1) |
| 24.91 | 3.5751 | 99.6 | (0,1,1) |
| 24.91 | 3.5750 | 99.8 | (1,-1,0) |
| 24.91 | 3.5746 | 99.7 | (0,1,-1) |
| 24.91 | 3.5743 | 99.7 | (1,0,-1) |
| 30.61 | 2.9206 | 30.1 | (1,1,1) |
| 30.62 | 2.9195 | 30.1 | (1,1,-1) |
| 30.63 | 2.9189 | 30.0 | (1,-1,1) |
| 30.63 | 2.9183 | 30.0 | (1,-1,-1) |
| 35.50 | 2.5290 | 93.3 | (2,0,0) |
| 35.50 | 2.5287 | 93.3 | (0,2,0) |
| 35.53 | 2.5268 | 92.5 | (0,0,2) |
| 39.84 | 2.2627 | 1.1 | (2,1,0) |
| 39.84 | 2.2625 | 1.1 | (1,2,0) |
| 39.85 | 2.2620 | 1.2 | (2,0,1) |
| 39.86 | 2.2616 | 1.2 | (0,2,1) |
| 39.87 | 2.2613 | 1.1 | (0,2,-1) |
| 39.87 | 2.2613 | 1.1 | (2,-1,0) |
| 39.87 | 2.2613 | 1.2 | (2,0,-1) |
| 39.87 | 2.2612 | 1.1 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-1.01115
eV/atom
Energy/atom
-3.16316
eV/atom
Energy above Hull
0.0157
eV/atom
Uncorrected Energy
-19.3666
eV/atom
Volume/atom
25.86
ų
c/a Ratio
0.9991
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1163
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000900
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
2.0298
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.705%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6856
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.811
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-998610
Reference Citation
The crystal structure and related material properties of TlAgCl3 were obtained from the Materials Project database (MP-ID: mp-998610, 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_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05804552
_cell_length_b 5.05748757
_cell_length_c 5.05368376
_cell_angle_alpha 89.99291913
_cell_angle_beta 89.97740306
_cell_angle_gamma 89.95692535
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgCl3
_chemical_formula_sum 'Tl1 Ag1 Cl3'
_cell_volume 129.27824856
_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
Tl Tl0 1 0.99899072 0.99803970 0.99882747 1.0
Ag Ag1 1 0.50012942 0.49798657 0.48580444 1.0
Cl Cl2 1 0.00015629 0.49524901 0.48425140 1.0
Cl Cl3 1 0.50165760 0.50075695 0.98563214 1.0
Cl Cl4 1 0.49906598 0.99796577 0.48548455 1.0
