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Ba6S5Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203624 · Space group: C2/m (#12)

Basic Information

Formula
Ba6S5Cl
MP-ID
mp-3203624
Elements
3
Sites
12
Density
4.2460
g/cm³
Volume
398.81
ų
Cell a
10.1639
Å
Cell b
10.1639
Å
Cell c
9.1023
Å
α Angle
77.02
°
β Angle
77.02
°
γ Angle
25.84
°
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
23.95 3.7155 23.8 (2,2,2)
23.97 3.7128 23.7 (1,1,-2)
23.98 3.7108 48.0 (2,1,0)
27.74 3.2160 100.0 (1,0,2)
27.76 3.2133 49.7 (3,3,0)
39.61 2.2756 18.2 (1,1,4)
39.64 2.2737 36.7 (4,3,2)
39.66 2.2725 18.7 (1,-1,0)
39.66 2.2725 36.7 (3,2,-2)
46.82 1.9403 8.1 (3,2,4)
46.84 1.9395 8.1 (1,0,-4)
46.86 1.9388 4.1 (5,5,2)
46.86 1.9386 8.3 (3,1,2)
46.87 1.9383 8.3 (2,0,-2)
46.89 1.9378 8.2 (5,4,0)
46.89 1.9377 4.0 (4,4,-2)
49.04 1.8577 9.5 (4,4,4)
49.07 1.8564 9.5 (2,2,-4)
49.10 1.8554 19.5 (4,2,0)
57.30 1.6080 6.0 (0,2,4)
57.30 1.6080 6.0 (2,0,4)
57.35 1.6067 5.9 (6,6,0)
62.94 1.4767 1.6 (3,3,6)
62.96 1.4762 1.6 (0,0,6)
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Energy Properties

Formation Energy/atom
-2.30197
eV/atom
Energy/atom
-19.41198
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4120
eV/atom
Volume/atom
33.23
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
0.0000
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
Ba · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9184
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6358
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.437%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9063
smaller = more stable mixing
VEC
3.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8360
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3203624
Reference Citation

The crystal structure and related material properties of Ba6S5Cl were obtained from the Materials Project database (MP-ID: mp-3203624, 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_Ba6S5Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.16393184
_cell_length_b   10.16393153
_cell_length_c   9.10228240
_cell_angle_alpha   77.02011085
_cell_angle_beta   77.02011229
_cell_angle_gamma   25.83947542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6S5Cl
_chemical_formula_sum   'Ba6 S5 Cl1'
_cell_volume   398.80746648
_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
  Ba  Ba0  1  0.49983537  0.49983537  0.73700699  1.0
  Ba  Ba1  1  0.16776369  0.16776369  0.41730412  1.0
  Ba  Ba2  1  0.82842125  0.82842125  0.08658374  1.0
  Ba  Ba3  1  0.50016463  0.50016463  0.26299301  1.0
  Ba  Ba4  1  0.17157875  0.17157875  0.91341626  1.0
  Ba  Ba5  1  0.83223631  0.83223631  0.58269588  1.0
  S  S6  1  0.66440869  0.66440869  0.67048392  1.0
  S  S7  1  0.33559131  0.33559131  0.32951608  1.0
  S  S8  1  0.00000000  0.00000000  0.50000000  1.0
  S  S9  1  0.66467533  0.66467533  0.16550539  1.0
  S  S10  1  0.33532467  0.33532467  0.83449461  1.0
  Cl  Cl11  1  0.00000000  0.00000000  0.00000000  1.0
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