TlCuCl3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-998147 · Space group: Pm-3m (#221)
Basic Information
Formula
TlCuCl3
MP-ID
mp-998147
Elements
3
Sites
5
Density
5.5498
g/cm³
Volume
111.99
ų
Cell a
4.8201
Å
Cell b
4.8201
Å
Cell c
4.8201
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 18.41 | 4.8201 | 16.9 | (1,0,0) |
| 26.15 | 3.4084 | 100.0 | (1,1,0) |
| 32.16 | 2.7829 | 41.7 | (1,1,1) |
| 37.31 | 2.4101 | 51.9 | (2,0,0) |
| 41.91 | 2.1556 | 3.4 | (1,0,2) |
| 41.91 | 2.1556 | 6.7 | (2,1,0) |
| 46.13 | 1.9678 | 45.2 | (2,1,1) |
| 53.79 | 1.7042 | 23.1 | (2,0,2) |
| 53.79 | 1.7042 | 11.5 | (2,2,0) |
| 57.35 | 1.6067 | 3.4 | (0,0,3) |
| 57.35 | 1.6067 | 2.3 | (2,2,1) |
| 60.76 | 1.5243 | 6.7 | (1,0,3) |
| 60.76 | 1.5243 | 6.7 | (3,0,1) |
| 60.76 | 1.5243 | 6.7 | (3,1,0) |
| 64.07 | 1.4533 | 5.4 | (1,1,3) |
| 64.07 | 1.4533 | 10.9 | (3,1,1) |
| 67.29 | 1.3915 | 11.5 | (2,2,2) |
| 73.52 | 1.2882 | 7.6 | (2,1,3) |
| 73.52 | 1.2882 | 15.1 | (3,2,1) |
| 79.55 | 1.2050 | 1.8 | (0,0,4) |
| 79.55 | 1.2050 | 3.6 | (4,0,0) |
| 82.51 | 1.1691 | 2.4 | (3,2,2) |
| 85.46 | 1.1361 | 2.6 | (1,1,4) |
| 85.46 | 1.1361 | 2.6 | (3,0,3) |
Energy Properties
Formation Energy/atom
-1.05150
eV/atom
Energy/atom
-3.45476
eV/atom
Energy above Hull
0.0289
eV/atom
Uncorrected Energy
-17.3347
eV/atom
Volume/atom
22.40
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
0.5335
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004760
μB/ų
Elastic Properties
KVRH
39.029
GPa
GVRH
17.428
GPa
Young's Modulus E
45.510
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.239
Vickers Hardness Est.
1.145
GPa
Ductility
Brittle
Anisotropy
0.108
Lame λ
27.410
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
5.0309
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.938%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6915
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.769
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.515
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1080
Homogeneous Poisson ν
0.3060
Debye Temperature
233.8
K
Sound Velocity
1,980.8
m/s
Homogeneity
0.3060
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998147
Reference Citation
The crystal structure and related material properties of TlCuCl3 were obtained from the Materials Project database (MP-ID: mp-998147, 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_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82013622
_cell_length_b 4.82013622
_cell_length_c 4.82013726
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuCl3
_chemical_formula_sum 'Tl1 Cu1 Cl3'
_cell_volume 111.98968658
_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 -0.00000000 0.00000000 -0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 -0.00000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.50000000 0.50000000 -0.00000000 1.0
