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Tb9Yb(Pb3S)2

High-Entropy Materials HEA

MP-ID: mp-3296681 · Space group: P312 (#149)

Basic Information

Formula
Tb9Yb(Pb3S)2
MP-ID
mp-3296681
Elements
4
Sites
18
Density
9.9484
g/cm³
Volume
485.84
ų
Cell a
9.1080
Å
Cell b
9.1080
Å
Cell c
6.7627
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P312
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
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)
2θd (Å)Ihkl
11.22 7.8877 4.5 (1,0,-1,0)
23.55 3.7774 6.1 (2,-1,-1,1)
26.36 3.3814 22.0 (0,0,0,2)
28.73 3.1078 6.2 (1,0,-1,2)
29.97 2.9813 19.9 (3,-1,-2,0)
32.83 2.7280 100.0 (3,-1,-2,1)
32.99 2.7148 82.7 (2,-1,-1,2)
34.10 2.6292 42.9 (3,0,-3,0)
34.95 2.5670 10.3 (2,0,-2,2)
41.27 2.1877 4.9 (4,-1,-3,0)
41.86 2.1580 8.4 (4,-2,-2,1)
43.48 2.0815 21.1 (4,-1,-3,1)
44.86 2.0203 1.3 (2,-1,-1,3)
46.03 1.9719 1.1 (4,0,-4,0)
48.18 1.8887 15.7 (4,-2,-2,2)
50.78 1.7981 29.8 (3,-1,-2,3)
52.34 1.7481 7.1 (5,-2,-3,1)
53.22 1.7212 6.3 (5,-1,-4,0)
53.82 1.7034 7.4 (4,0,-4,2)
54.26 1.6907 12.0 (0,0,0,4)
57.53 1.6020 3.4 (4,-2,-2,3)
57.79 1.5955 2.0 (2,3,-5,2)
57.79 1.5955 4.0 (5,-2,-3,2)
58.51 1.5776 7.1 (5,0,-5,0)
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Energy Properties

Formation Energy/atom
-1.15919
eV/atom
Energy/atom
-38.45620
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.4562
eV/atom
Volume/atom
26.99
ų
c/a Ratio
0.7425

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6733
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.001390
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1175
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2908
J/mol·K
Ω Parameter
1.5362
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.549%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6463
smaller = more stable mixing
VEC
7.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.767
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8061
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296681
Reference Citation

The crystal structure and related material properties of Tb9Yb(Pb3S)2 were obtained from the Materials Project database (MP-ID: mp-3296681, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Tb9Yb(Pb3S)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10796243
_cell_length_b   9.10796265
_cell_length_c   6.76271020
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Yb(Pb3S)2
_chemical_formula_sum   'Tb9 Yb1 Pb6 S2'
_cell_volume   485.84068807
_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
  Tb  Tb0  1  0.24318373  0.24271797  0.74972127  1.0
  Tb  Tb1  1  0.99953424  0.75681627  0.74972127  1.0
  Tb  Tb2  1  0.24318373  0.00046576  0.25027873  1.0
  Tb  Tb3  1  0.75728203  0.00046576  0.74972127  1.0
  Tb  Tb4  1  0.66666700  0.33333300  0.50000000  1.0
  Tb  Tb5  1  0.75728203  0.75681627  0.25027873  1.0
  Tb  Tb6  1  0.99953424  0.24271797  0.25027873  1.0
  Tb  Tb7  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb8  1  0.66666700  0.33333300  0.00000000  1.0
  Yb  Yb9  1  0.33333300  0.66666700  0.50000000  1.0
  Pb  Pb10  1  0.60208910  0.99990602  0.24925803  1.0
  Pb  Pb11  1  0.00009398  0.60218309  0.24925803  1.0
  Pb  Pb12  1  0.60208910  0.60218309  0.75074197  1.0
  Pb  Pb13  1  0.39781691  0.39791090  0.24925803  1.0
  Pb  Pb14  1  0.00009398  0.39791090  0.75074197  1.0
  Pb  Pb15  1  0.39781691  0.99990602  0.75074197  1.0
  S  S16  1  0.00000000  0.00000000  0.00000000  1.0
  S  S17  1  0.00000000  0.00000000  0.50000000  1.0
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