Basic Information
Formula
TlCdTe2
MP-ID
mp-998919
Elements
3
Sites
4
Density
7.5034
g/cm³
Volume
126.58
ų
Cell a
4.3919
Å
Cell b
4.3919
Å
Cell c
7.5777
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.68 | 7.5777 | 1.7 | (0,0,0,1) |
| 23.39 | 3.8035 | 23.1 | (1,0,-1,0) |
| 23.48 | 3.7889 | 1.3 | (0,0,0,2) |
| 26.22 | 3.3993 | 54.5 | (1,0,-1,1) |
| 33.38 | 2.6843 | 100.0 | (1,0,-1,2) |
| 35.54 | 2.5259 | 3.0 | (0,0,0,3) |
| 41.10 | 2.1960 | 46.6 | (2,-1,-1,0) |
| 42.98 | 2.1042 | 9.5 | (1,0,-1,3) |
| 47.83 | 1.9018 | 3.5 | (2,0,-2,0) |
| 47.88 | 1.8999 | 1.2 | (2,-1,-1,2) |
| 48.03 | 1.8944 | 8.2 | (0,0,0,4) |
| 49.41 | 1.8446 | 9.7 | (2,0,-2,1) |
| 53.95 | 1.6997 | 25.4 | (2,0,-2,2) |
| 54.08 | 1.6957 | 8.4 | (1,0,-1,4) |
| 55.44 | 1.6572 | 5.2 | (2,-1,-1,3) |
| 60.98 | 1.5193 | 3.4 | (2,0,-2,3) |
| 64.86 | 1.4376 | 1.9 | (3,-1,-2,0) |
| 65.02 | 1.4344 | 19.7 | (2,-1,-1,4) |
| 66.16 | 1.4124 | 8.1 | (3,-1,-2,1) |
| 66.40 | 1.4079 | 3.9 | (1,0,-1,5) |
| 70.00 | 1.3441 | 15.4 | (3,-1,-2,2) |
| 70.00 | 1.3441 | 7.7 | (3,-2,-1,2) |
| 70.11 | 1.3422 | 3.9 | (2,0,-2,4) |
| 74.90 | 1.2678 | 7.9 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.42047
eV/atom
Energy/atom
-2.82500
eV/atom
Energy above Hull
0.1397
eV/atom
Uncorrected Energy
-2.6140
eV/atom
Volume/atom
31.65
ų
c/a Ratio
1.7254
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.9207
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.156%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2239
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.944
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998919
Reference Citation
The crystal structure and related material properties of TlCdTe2 were obtained from the Materials Project database (MP-ID: mp-998919, 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_TlCdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39193587
_cell_length_b 4.39193587
_cell_length_c 7.57773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999807
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdTe2
_chemical_formula_sum 'Tl1 Cd1 Te2'
_cell_volume 126.58488815
_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 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Te Te2 1 0.66666700 0.33333300 0.22401100 1.0
Te Te3 1 0.33333300 0.66666700 0.77598900 1.0
