TlAs3PbS6
High-Entropy Materials 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
Orthorhombic F
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 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
-
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}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
