Basic Information
Formula
TlAgTe2
MP-ID
mp-10006
Elements
3
Sites
4
Density
7.7818
g/cm³
Volume
121.09
ų
Cell a
9.8345
Å
Cell b
9.8345
Å
Cell c
9.8345
Å
α Angle
159.09
°
β Angle
159.09
°
γ Angle
29.74
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 9.30 | 9.5052 | 5.0 | (1,1,-1) |
| 18.67 | 4.7526 | 1.9 | (2,2,-2) |
| 25.39 | 3.5079 | 10.9 | (1,0,0) |
| 28.16 | 3.1684 | 4.5 | (3,3,-3) |
| 28.71 | 3.1098 | 100.0 | (2,1,-1) |
| 34.47 | 2.6022 | 39.1 | (3,2,-2) |
| 35.57 | 2.5238 | 18.1 | (0,0,1) |
| 36.85 | 2.4393 | 23.4 | (1,1,0) |
| 37.86 | 2.3763 | 19.2 | (4,4,-4) |
| 40.47 | 2.2290 | 5.2 | (2,2,-1) |
| 41.80 | 2.1613 | 2.8 | (4,3,-3) |
| 45.97 | 1.9741 | 25.2 | (3,3,-2) |
| 50.19 | 1.8178 | 4.0 | (5,4,-4) |
| 51.19 | 1.7846 | 17.9 | (1,-1,1) |
| 52.92 | 1.7301 | 9.9 | (4,4,-3) |
| 57.98 | 1.5906 | 2.1 | (1,0,1) |
| 59.42 | 1.5555 | 15.5 | (6,5,-5) |
| 59.44 | 1.5549 | 2.4 | (4,2,-2) |
| 59.74 | 1.5478 | 25.3 | (2,1,0) |
| 61.02 | 1.5185 | 1.9 | (5,5,-4) |
| 63.18 | 1.4718 | 13.6 | (3,2,-1) |
| 65.40 | 1.4270 | 15.2 | (5,3,-3) |
| 68.14 | 1.3761 | 1.2 | (4,3,-2) |
| 69.46 | 1.3532 | 2.4 | (7,6,-6) |
Energy Properties
Formation Energy/atom
-0.26257
eV/atom
Energy/atom
-3.13782
eV/atom
Energy above Hull
0.0990
eV/atom
Uncorrected Energy
-2.9268
eV/atom
Volume/atom
30.27
ų
c/a Ratio
1.0000
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
KVRH
33.627
GPa
GVRH
10.050
GPa
Young's Modulus E
27.419
GPa
Poisson Ratio ν
0.364
Pugh Ratio K/G
3.346
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-2.309
Lame λ
26.927
GPa
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
2.4872
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.431%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1960
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.830
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-10006
Reference Citation
The crystal structure and related material properties of TlAgTe2 were obtained from the Materials Project database (MP-ID: mp-10006, 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_TlAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83453321
_cell_length_b 9.83453321
_cell_length_c 9.83453321
_cell_angle_alpha 159.09013141
_cell_angle_beta 159.09013141
_cell_angle_gamma 29.73992782
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgTe2
_chemical_formula_sum 'Tl1 Ag1 Te2'
_cell_volume 121.08762804
_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
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1.0
Te Te2 1 0.36526900 0.36526900 0.00000000 1.0
Te Te3 1 0.63473100 0.63473100 0.00000000 1.0
