Basic Information
Formula
TlCu4S3
MP-ID
mp-8159
Elements
3
Sites
8
Density
6.6041
g/cm³
Volume
139.49
ų
Cell a
3.8523
Å
Cell b
3.8523
Å
Cell c
9.3993
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
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 |
|---|---|---|---|
| 9.41 | 9.3993 | 2.8 | (0,0,1) |
| 18.88 | 4.6996 | 2.6 | (0,0,2) |
| 23.09 | 3.8523 | 29.8 | (1,0,0) |
| 24.98 | 3.5646 | 39.3 | (1,0,1) |
| 28.49 | 3.1331 | 51.9 | (0,0,3) |
| 29.99 | 2.9793 | 100.0 | (1,0,2) |
| 34.27 | 2.6164 | 91.7 | (1,1,1) |
| 36.98 | 2.4307 | 30.2 | (1,0,3) |
| 38.19 | 2.3567 | 52.0 | (1,1,2) |
| 38.30 | 2.3498 | 1.1 | (0,0,4) |
| 44.05 | 2.0557 | 8.8 | (1,1,3) |
| 45.20 | 2.0061 | 15.1 | (1,0,4) |
| 47.19 | 1.9262 | 54.1 | (2,0,0) |
| 48.42 | 1.8799 | 1.8 | (0,0,5) |
| 51.26 | 1.7823 | 1.2 | (2,0,2) |
| 51.35 | 1.7793 | 51.0 | (1,1,4) |
| 53.16 | 1.7228 | 6.9 | (2,1,0) |
| 54.12 | 1.6946 | 10.9 | (2,1,1) |
| 54.30 | 1.6894 | 2.8 | (1,0,5) |
| 56.05 | 1.6409 | 31.3 | (2,0,3) |
| 56.93 | 1.6176 | 31.3 | (2,1,2) |
| 58.96 | 1.5665 | 10.2 | (0,0,6) |
| 59.77 | 1.5472 | 15.4 | (1,1,5) |
| 61.42 | 1.5096 | 14.0 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.39683
eV/atom
Energy/atom
-4.29439
eV/atom
Energy above Hull
0.0010
eV/atom
Uncorrected Energy
-15.3767
eV/atom
Volume/atom
17.44
ų
c/a Ratio
2.4399
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
50.486
GPa
GVRH
15.680
GPa
Young's Modulus E
42.627
GPa
Poisson Ratio ν
0.359
Pugh Ratio K/G
3.220
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.894
Lame λ
40.033
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.2569
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.892%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3672
smaller = more stable mixing
VEC
8.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.279
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8159
Reference Citation
The crystal structure and related material properties of TlCu4S3 were obtained from the Materials Project database (MP-ID: mp-8159, 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_TlCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85232464
_cell_length_b 3.85232464
_cell_length_c 9.39926588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu4S3
_chemical_formula_sum 'Tl1 Cu4 S3'
_cell_volume 139.48891360
_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
Cu Cu1 1 0.50000000 -0.00000000 0.15911689 1.0
Cu Cu2 1 0.50000000 0.00000000 0.84088311 1.0
Cu Cu3 1 -0.00000000 0.50000000 0.84088311 1.0
Cu Cu4 1 0.00000000 0.50000000 0.15911689 1.0
S S5 1 0.50000000 0.50000000 0.70947353 1.0
S S6 1 0.50000000 0.50000000 0.29052647 1.0
S S7 1 -0.00000000 -0.00000000 0.00000000 1.0
