TlAs3PbS6
高熵材料 HEAMP-ID: mp-647900 · Space group: Fdd2 (#43)
Basic Information
Formula
TlAs3PbS6
MP-ID
mp-647900
Elements
4
Sites
44
Density
4.8187
g/cm³
Volume
1,142.34
ų
Cell a
25.4198
Å
Cell b
24.3651
Å
Cell c
8.4044
Å
α Angle
87.46
°
β Angle
73.25
°
γ Angle
19.29
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
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 |
|---|---|---|---|
| 7.31 | 12.0892 | 18.1 | (2,2,0) |
| 11.86 | 7.4635 | 15.3 | (2,1,1) |
| 14.65 | 6.0446 | 4.4 | (4,4,0) |
| 15.87 | 5.5840 | 16.7 | (1,0,0) |
| 16.70 | 5.3081 | 14.4 | (2,1,0) |
| 18.53 | 4.7885 | 10.5 | (5,4,1) |
| 20.37 | 4.3603 | 2.1 | (4,3,0) |
| 22.06 | 4.0297 | 19.3 | (6,6,0) |
| 22.59 | 3.9359 | 34.0 | (2,0,1) |
| 22.66 | 3.9233 | 19.3 | (2,0,2) |
| 22.90 | 3.8842 | 100.0 | (5,4,0) |
| 22.96 | 3.8727 | 31.5 | (3,1,2) |
| 23.19 | 3.8355 | 19.0 | (3,1,1) |
| 23.84 | 3.7317 | 1.2 | (4,2,2) |
| 24.84 | 3.5847 | 5.9 | (7,6,1) |
| 25.25 | 3.5276 | 2.4 | (5,3,2) |
| 25.73 | 3.4630 | 34.8 | (6,5,0) |
| 25.99 | 3.4283 | 13.2 | (5,3,1) |
| 27.10 | 3.2909 | 14.7 | (6,4,2) |
| 28.04 | 3.1820 | 22.8 | (6,4,1) |
| 28.78 | 3.1021 | 1.7 | (7,6,0) |
| 29.31 | 3.0467 | 9.2 | (7,5,2) |
| 29.91 | 2.9875 | 24.6 | (1,0,-1) |
| 30.43 | 2.9377 | 51.5 | (7,5,1) |
Energy Properties
Formation Energy/atom
-0.51966
eV/atom
Energy/atom
-4.60320
eV/atom
Energy above Hull
0.0044
eV/atom
Uncorrected Energy
-4.3288
eV/atom
Volume/atom
25.96
ų
c/a Ratio
0.3306
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
S · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1210
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3196
J/mol·K
Ω Parameter
0.2836
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.696%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2917
smaller = more stable mixing
VEC
4.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.248
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8086
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647900
Reference Citation
The crystal structure and related material properties of TlAs3PbS6 were obtained from the Materials Project database (MP-ID: mp-647900, 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_TlAs3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 25.41976467
_cell_length_b 24.36509814
_cell_length_c 8.40439989
_cell_angle_alpha 87.46313239
_cell_angle_beta 73.24984683
_cell_angle_gamma 19.28702078
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAs3PbS6
_chemical_formula_sum 'Tl4 As12 Pb4 S24'
_cell_volume 1142.34308138
_cell_formula_units_Z 4
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 0.54380600 0.01797300 0.36440300 1.0
Tl Tl1 1 0.07381700 0.36440300 0.01797300 1.0
Tl Tl2 1 0.23202700 0.70619400 0.17618300 1.0
Tl Tl3 1 0.88559700 0.17618300 0.70619400 1.0
As As4 1 0.58528300 0.34692300 0.39184500 1.0
As As5 1 0.01735100 0.64868000 0.87670700 1.0
As As6 1 0.47093600 0.87671600 0.22331400 1.0
As As7 1 0.90307700 0.66471700 0.57405200 1.0
As As8 1 0.60132000 0.23264900 0.79273800 1.0
As As9 1 0.85815500 0.57405200 0.66471700 1.0
As As10 1 0.42903400 0.22331400 0.87671600 1.0
As As11 1 0.45726200 0.87670700 0.64868000 1.0
As As12 1 0.67594800 0.39184500 0.34692300 1.0
As As13 1 0.02668600 0.82096600 0.77906400 1.0
As As14 1 0.37329300 0.79273800 0.23264900 1.0
As As15 1 0.37328400 0.77906400 0.82096600 1.0
Pb Pb16 1 0.09216800 0.65237800 0.35921200 1.0
Pb Pb17 1 0.89078800 0.35375900 0.15783200 1.0
Pb Pb18 1 0.59762200 0.15783200 0.35375900 1.0
Pb Pb19 1 0.89624100 0.35921200 0.65237800 1.0
S S20 1 0.48850900 0.91689100 0.42493500 1.0
S S21 1 0.24266300 0.42093600 0.48763700 1.0
S S22 1 0.33152000 0.50669800 0.38582800 1.0
S S23 1 0.33310900 0.76149100 0.08033500 1.0
S S24 1 0.76236300 0.40123500 0.00733700 1.0
S S25 1 0.77702400 0.71418400 0.51199200 1.0
S S26 1 0.16966500 0.42493500 0.91689100 1.0
S S27 1 0.84876500 0.48763700 0.42093600 1.0
S S28 1 0.55048700 0.03062700 0.95339600 1.0
S S29 1 0.39177800 0.85004000 0.04948300 1.0
S S30 1 0.46549000 0.95339600 0.03062700 1.0
S S31 1 0.20051700 0.54130100 0.85822200 1.0
S S32 1 0.21937300 0.69951300 0.78451000 1.0
S S33 1 0.53581600 0.47297600 0.25320000 1.0
S S34 1 0.29660400 0.78451000 0.69951300 1.0
S S35 1 0.70869900 0.04948300 0.85004000 1.0
S S36 1 0.99680000 0.51199200 0.71418400 1.0
S S37 1 0.82506500 0.08033500 0.76149100 1.0
S S38 1 0.39996000 0.85822200 0.54130100 1.0
S S39 1 0.86417200 0.47404700 0.91848000 1.0
S S40 1 0.73800800 0.25320000 0.47297600 1.0
S S41 1 0.82906400 0.00733700 0.40123500 1.0
S S42 1 0.77595300 0.38582800 0.50669800 1.0
S S43 1 0.74330200 0.91848000 0.47404700 1.0
