Basic Information
Formula
TlCu4Se3
MP-ID
mp-1025447
Elements
3
Sites
8
Density
7.6227
g/cm³
Volume
151.50
ų
Cell a
3.8670
Å
Cell b
3.8670
Å
Cell c
10.1310
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 |
|---|---|---|---|
| 8.73 | 10.1310 | 1.3 | (0,0,1) |
| 23.00 | 3.8670 | 7.6 | (1,0,0) |
| 24.64 | 3.6128 | 3.6 | (1,0,1) |
| 26.39 | 3.3770 | 13.0 | (0,0,3) |
| 29.05 | 3.0737 | 100.0 | (1,0,2) |
| 32.75 | 2.7344 | 5.8 | (1,1,0) |
| 33.96 | 2.6399 | 42.8 | (1,1,1) |
| 35.29 | 2.5436 | 25.0 | (1,0,3) |
| 35.44 | 2.5327 | 1.7 | (0,0,4) |
| 37.37 | 2.4062 | 25.4 | (1,1,2) |
| 42.54 | 2.1251 | 18.9 | (1,1,3) |
| 42.67 | 2.1188 | 14.4 | (1,0,4) |
| 44.73 | 2.0262 | 1.5 | (0,0,5) |
| 47.00 | 1.9335 | 42.1 | (2,0,0) |
| 49.02 | 1.8581 | 32.2 | (1,1,4) |
| 52.95 | 1.7294 | 1.8 | (2,1,0) |
| 53.77 | 1.7047 | 1.0 | (2,1,1) |
| 54.33 | 1.6885 | 10.7 | (0,0,6) |
| 54.70 | 1.6780 | 6.8 | (2,0,3) |
| 56.20 | 1.6366 | 31.3 | (2,1,2) |
| 56.53 | 1.6280 | 13.4 | (1,1,5) |
| 59.76 | 1.5474 | 3.2 | (1,0,6) |
| 60.11 | 1.5393 | 10.9 | (2,1,3) |
| 60.21 | 1.5369 | 1.7 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.22741
eV/atom
Energy/atom
-17.66506
eV/atom
Energy above Hull
0.0293
eV/atom
Uncorrected Energy
-3.8244
eV/atom
Volume/atom
18.94
ų
c/a Ratio
2.6198
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
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
6.3091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.121%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3531
smaller = more stable mixing
VEC
7.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.202
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025447
Reference Citation
The crystal structure and related material properties of TlCu4Se3 were obtained from the Materials Project database (MP-ID: mp-1025447, 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_TlCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703600
_cell_length_b 3.86703600
_cell_length_c 10.13096100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu4Se3
_chemical_formula_sum 'Tl1 Cu4 Se3'
_cell_volume 151.49806078
_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 0.00000000 0.50000000 0.16170100 1.0
Cu Cu2 1 0.00000000 0.50000000 0.83829900 1.0
Cu Cu3 1 0.50000000 0.00000000 0.16170100 1.0
Cu Cu4 1 0.50000000 0.00000000 0.83829900 1.0
Se Se5 1 0.50000000 0.50000000 0.30643600 1.0
Se Se6 1 0.50000000 0.50000000 0.69356400 1.0
Se Se7 1 0.00000000 0.00000000 0.00000000 1.0
