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Cs3MoC6(SN2)3

High-Entropy Materials HEA

MP-ID: mp-677061 · Space group: P-6m2 (#187)

Basic Information

Formula
Cs3MoC6(SN2)3
MP-ID
mp-677061
Elements
5
Sites
19
Density
2.1786
g/cm³
Volume
569.35
ų
Cell a
9.5009
Å
Cell b
9.5009
Å
Cell c
7.2831
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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)
2θd (Å)Ihkl
10.75 8.2280 23.8 (1,0,-1,0)
12.15 7.2831 76.8 (0,0,0,1)
18.68 4.7505 1.8 (2,-1,-1,0)
21.60 4.1140 70.0 (2,0,-2,0)
24.44 3.6416 19.7 (0,0,0,2)
24.86 3.5820 100.0 (2,0,-2,1)
24.86 3.5820 50.0 (2,-2,0,1)
26.77 3.3300 4.9 (1,0,-1,2)
31.27 2.8601 6.5 (3,-1,-2,1)
32.65 2.7427 3.5 (3,0,-3,0)
32.85 2.7268 38.1 (2,0,-2,2)
32.85 2.7268 19.0 (2,-2,0,2)
34.96 2.5667 4.9 (3,0,-3,1)
34.96 2.5667 2.4 (3,-3,0,1)
37.03 2.4277 3.3 (0,0,0,3)
37.88 2.3752 27.0 (4,-2,-2,0)
38.05 2.3649 3.6 (3,-1,-2,2)
39.92 2.2582 8.4 (2,2,-4,1)
39.92 2.2582 16.8 (4,-2,-2,1)
43.27 2.0908 32.0 (2,0,-2,3)
44.02 2.0570 9.3 (4,0,-4,0)
45.60 1.9894 22.6 (4,-2,-2,2)
45.84 1.9796 21.0 (4,0,-4,1)
47.51 1.9137 1.6 (3,-1,-2,3)
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Energy Properties

Formation Energy/atom
0.09994
eV/atom
Energy/atom
-6.81571
eV/atom
Energy above Hull
0.6037
eV/atom
Uncorrected Energy
-6.6223
eV/atom
Volume/atom
29.97
ų
c/a Ratio
0.7666

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0211
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.316
Element Family
Metalloid-Nonmetal
Solute Fraction
0.684
Interstitial Fraction
0.632

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4659
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.1873
J/mol·K
Ω Parameter
4.1091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.412%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7441
smaller = more stable mixing
VEC
4.263
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.415
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9108
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-677061
Reference Citation

The crystal structure and related material properties of Cs3MoC6(SN2)3 were obtained from the Materials Project database (MP-ID: mp-677061, 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_Cs3MoC6(SN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.50089934
_cell_length_b   9.50089934
_cell_length_c   7.28309300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3MoC6(SN2)3
_chemical_formula_sum   'Cs3 Mo1 C6 S3 N6'
_cell_volume   569.34556412
_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
  Cs  Cs0  1  0.50866400  0.49133600  0.00000000  1.0
  Cs  Cs1  1  0.50866400  0.01732800  0.00000000  1.0
  Cs  Cs2  1  0.98267200  0.49133600  0.00000000  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.00000000  1.0
  C  C4  1  0.32123800  0.16061900  0.26582800  1.0
  C  C5  1  0.32123800  0.16061900  0.73417200  1.0
  C  C6  1  0.83938100  0.67876200  0.26582800  1.0
  C  C7  1  0.83938100  0.67876200  0.73417200  1.0
  C  C8  1  0.83938100  0.16061900  0.73417200  1.0
  C  C9  1  0.83938100  0.16061900  0.26582800  1.0
  S  S10  1  0.40539600  0.20269800  0.50000000  1.0
  S  S11  1  0.79730200  0.59460400  0.50000000  1.0
  S  S12  1  0.79730200  0.20269800  0.50000000  1.0
  N  N13  1  0.19510400  0.09755200  0.17993700  1.0
  N  N14  1  0.19510400  0.09755200  0.82006300  1.0
  N  N15  1  0.90244800  0.80489600  0.17993700  1.0
  N  N16  1  0.90244800  0.80489600  0.82006300  1.0
  N  N17  1  0.90244800  0.09755200  0.82006300  1.0
  N  N18  1  0.90244800  0.09755200  0.17993700  1.0
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