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Tb6C2SCl5

High-Entropy Materials HEA

MP-ID: mp-3291800 · Space group: C2/m (#12)

Basic Information

Formula
Tb6C2SCl5
MP-ID
mp-3291800
Elements
4
Sites
14
Density
6.3238
g/cm³
Volume
311.67
ų
Cell a
3.7270
Å
Cell b
8.5765
Å
Cell c
10.1652
Å
α Angle
86.41
°
β Angle
79.45
°
γ Angle
77.41
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.85 9.9906 100.0 (0,0,1)
10.57 8.3680 15.6 (0,1,0)
13.64 6.4911 18.1 (0,1,1)
13.97 6.3416 7.6 (0,1,-1)
17.76 4.9953 9.4 (0,0,2)
20.49 4.3346 2.2 (0,1,2)
21.24 4.1840 3.6 (0,2,0)
23.24 3.8271 8.3 (0,2,-1)
24.85 3.5826 1.4 (1,1,1)
24.86 3.5819 1.4 (1,0,0)
24.90 3.5764 4.2 (1,1,0)
24.91 3.5751 4.2 (1,0,1)
27.48 3.2456 1.0 (0,2,2)
28.00 3.1865 1.5 (1,1,-1)
28.01 3.1851 1.5 (1,0,2)
28.14 3.1708 25.0 (0,2,-2)
28.61 3.1197 24.6 (0,1,3)
29.09 3.0693 2.3 (0,1,-3)
29.09 3.0693 27.8 (1,2,1)
29.11 3.0677 27.8 (1,-1,0)
29.21 3.0573 5.6 (1,2,0)
29.23 3.0553 5.5 (1,-1,1)
31.68 2.8245 12.3 (1,2,2)
31.69 2.8235 12.4 (1,-1,-1)
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Energy Properties

Formation Energy/atom
-1.88993
eV/atom
Energy/atom
-19.46488
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4649
eV/atom
Volume/atom
22.26
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
0.0048
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1973
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9547
J/mol·K
Ω Parameter
9.8111
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.393%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9343
smaller = more stable mixing
VEC
6.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.353
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8637
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291800
Reference Citation

The crystal structure and related material properties of Tb6C2SCl5 were obtained from the Materials Project database (MP-ID: mp-3291800, 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_Tb6C2SCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72694999
_cell_length_b   8.57646265
_cell_length_c   10.16518533
_cell_angle_alpha   86.41060468
_cell_angle_beta   79.45142250
_cell_angle_gamma   77.41374602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6C2SCl5
_chemical_formula_sum   'Tb6 C2 S1 Cl5'
_cell_volume   311.66577603
_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  0.57962176  0.06340926  0.78131374  1.0
  Tb  Tb1  1  0.96221618  0.40135860  0.67824840  1.0
  Tb  Tb2  1  0.69245540  0.16278790  0.45574331  1.0
  Tb  Tb3  1  0.04315704  0.59627429  0.32023215  1.0
  Tb  Tb4  1  0.31277574  0.83488013  0.54275959  1.0
  Tb  Tb5  1  0.42567436  0.93428000  0.21710111  1.0
  C  C6  1  0.12722636  0.12046857  0.62846605  1.0
  C  C7  1  0.87794614  0.87722710  0.37002514  1.0
  S  S8  1  0.50279173  0.49879467  0.49922449  1.0
  Cl  Cl9  1  0.75578617  0.74052249  0.75028340  1.0
  Cl  Cl10  1  0.37929712  0.36531531  0.88013876  1.0
  Cl  Cl11  1  0.24967863  0.25707412  0.24824845  1.0
  Cl  Cl12  1  0.62589678  0.63230991  0.11827998  1.0
  Cl  Cl13  1  0.00269658  0.99888666  0.99925043  1.0
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