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Ta3CrS6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1189011 · Space group: P6_322 (#182)

Basic Information

Formula
Ta3CrS6
MP-ID
mp-1189011
Elements
3
Sites
20
Density
7.4316
g/cm³
Volume
351.80
ų
Cell a
5.7547
Å
Cell b
5.7547
Å
Cell c
12.2667
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_322
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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
14.44 6.1333 100.0 (0,0,0,2)
19.22 4.6172 1.8 (1,0,-1,1)
28.23 3.1611 1.2 (1,0,-1,3)
29.12 3.0667 12.9 (0,0,0,4)
31.08 2.8773 17.6 (1,1,-2,0)
31.08 2.8773 35.2 (2,-1,-1,0)
31.95 2.8013 2.0 (1,1,-2,1)
31.95 2.8013 4.0 (2,-1,-1,1)
34.43 2.6049 26.5 (1,1,-2,2)
34.43 2.6049 26.5 (2,-1,-1,-2)
34.43 2.6049 26.5 (2,-1,-1,2)
38.25 2.3531 2.0 (2,-1,-1,-3)
43.11 2.0983 14.1 (1,1,-2,-4)
43.11 2.0983 14.1 (1,1,-2,4)
43.11 2.0983 14.1 (2,-1,-1,-4)
43.11 2.0983 42.4 (2,-1,-1,4)
44.31 2.0444 7.1 (0,0,0,6)
55.11 1.6666 3.3 (1,1,-2,-6)
55.11 1.6666 6.7 (2,-1,-1,-6)
55.11 1.6666 10.0 (2,-1,-1,6)
55.30 1.6612 17.4 (3,0,-3,0)
55.30 1.6612 8.7 (3,-3,0,0)
57.47 1.6035 9.0 (3,0,-3,-2)
57.47 1.6035 3.0 (3,0,-3,2)
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Energy Properties

Formation Energy/atom
-1.35858
eV/atom
Energy/atom
-8.36640
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1398
eV/atom
Volume/atom
17.59
ų
c/a Ratio
2.1316

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0535
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.017210
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.4090
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.465%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5114
smaller = more stable mixing
VEC
5.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.247
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.592
Family
S-rich Multi-Component
Matrix Element
S · 0.600

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1189011
Reference Citation

The crystal structure and related material properties of Ta3CrS6 were obtained from the Materials Project database (MP-ID: mp-1189011, 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_Ta3CrS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75466523
_cell_length_b   5.75466529
_cell_length_c   12.26665153
_cell_angle_alpha   89.99999922
_cell_angle_beta   90.00001086
_cell_angle_gamma   119.99994535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3CrS6
_chemical_formula_sum   'Ta6 Cr2 S12'
_cell_volume   351.80096895
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.00000028  0.00000042  0.49999581  1.0
  Ta  Ta1  1  -0.00000035  -0.00000027  0.00000420  1.0
  Ta  Ta2  1  0.33333303  0.66666638  0.99690658  1.0
  Ta  Ta3  1  0.66666624  0.33333317  0.00309469  1.0
  Ta  Ta4  1  0.66666686  0.33333375  0.49690574  1.0
  Ta  Ta5  1  0.33333363  0.66666704  0.50309404  1.0
  Cr  Cr6  1  0.33333322  0.66666662  0.24999964  1.0
  Cr  Cr7  1  0.66666660  0.33333336  0.75000024  1.0
  S  S8  1  0.33179448  0.33326221  0.37182174  1.0
  S  S9  1  0.66673837  -0.00146724  0.37182194  1.0
  S  S10  1  0.00146788  0.66820610  0.37182175  1.0
  S  S11  1  0.33324615  0.33179721  0.62816842  1.0
  S  S12  1  -0.00144876  0.66675444  0.62816823  1.0
  S  S13  1  0.66820341  0.00144939  0.62816838  1.0
  S  S14  1  0.66820268  0.66675433  0.87183172  1.0
  S  S15  1  0.33324512  0.00144813  0.87183189  1.0
  S  S16  1  -0.00144884  0.33179670  0.87183170  1.0
  S  S17  1  0.66674031  0.66820624  0.12817886  1.0
  S  S18  1  0.00146552  0.33325913  0.12817864  1.0
  S  S19  1  0.33179319  -0.00146611  0.12817880  1.0
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