CdHg3C6S6(N3Cl)2

High-Entropy Materials HEA

MP-ID: mp-680331 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

CdHg3C6S6(N3Cl)2

MP-ID

mp-680331

Elements

Sites

Density

3.2820

g/cm³

Volume

2,294.17

Å³

Cell a

21.4782

Cell b

21.4782

Cell c

21.4782

α Angle

30.73

β Angle

30.73

γ Angle

30.73

Space Group

R3c

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.65	10.2241	100.0	(2,2,2)
14.64	6.0524	15.5	(3,3,2)
15.57	5.6910	1.3	(1,0,-1)
16.17	5.4826	5.6	(2,1,0)
17.02	5.2082	14.3	(4,3,3)
17.35	5.1120	17.6	(4,4,4)
17.84	4.9726	40.5	(3,2,1)
18.23	4.8661	7.6	(2,0,0)
18.91	4.6922	50.8	(2,2,0)
20.33	4.3685	5.8	(4,3,2)
21.43	4.1460	1.1	(4,2,2)
22.20	4.0040	7.7	(5,5,4)
23.15	3.8421	2.3	(4,4,2)
23.93	3.7188	33.6	(2,0,-1)
24.06	3.6985	32.7	(2,1,-1)
24.59	3.6204	5.9	(3,1,0)
24.98	3.5649	10.8	(3,2,0)
25.99	3.4287	11.7	(4,2,1)
26.15	3.4080	1.6	(6,6,6)
26.60	3.3511	9.0	(4,3,1)
26.85	3.3211	5.4	(6,5,4)
27.14	3.2857	3.1	(2,-1,-1)
27.23	3.2747	4.2	(6,4,4)
28.02	3.1844	3.0	(5,3,2)

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Energy Properties

Formation Energy/atom

-0.05517

eV/atom

Energy/atom

-5.71459

eV/atom

Energy above Hull

0.2785

eV/atom

Uncorrected Energy

-5.5377

eV/atom

Volume/atom

23.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.250

Element Family

Metalloid-Nonmetal

Solute Fraction

0.750

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.6391

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

13.6279

J/mol·K

Ω Parameter

1.2210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3925

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9148

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwvos aaacydeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-680331

Reference Citation

The crystal structure and related material properties of CdHg3C6S6(N3Cl)2 were obtained from the Materials Project database (MP-ID: mp-680331, 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…

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Raw CIF Data

# generated using pymatgen
data_CdHg3C6S6(N3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.47816215
_cell_length_b   21.47816215
_cell_length_c   21.47816205
_cell_angle_alpha   30.73005636
_cell_angle_beta   30.73005636
_cell_angle_gamma   30.73005476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg3C6S6(N3Cl)2
_chemical_formula_sum   'Cd4 Hg12 C24 S24 N24 Cl8'
_cell_volume   2294.16674238
_cell_formula_units_Z   4
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
  Cd  Cd0  1  0.22426000  0.22426000  0.22426000  1.0
  Cd  Cd1  1  0.04149500  0.04149500  0.04149500  1.0
  Cd  Cd2  1  0.72426000  0.72426000  0.72426000  1.0
  Cd  Cd3  1  0.54149500  0.54149500  0.54149500  1.0
  Hg  Hg4  1  0.77873900  0.85174200  0.23602800  1.0
  Hg  Hg5  1  0.23602800  0.77873900  0.85174200  1.0
  Hg  Hg6  1  0.38749500  0.04971000  0.50214100  1.0
  Hg  Hg7  1  0.88749500  0.00214100  0.54971000  1.0
  Hg  Hg8  1  0.54971000  0.88749500  0.00214100  1.0
  Hg  Hg9  1  0.85174200  0.23602800  0.77873900  1.0
  Hg  Hg10  1  0.04971000  0.50214100  0.38749500  1.0
  Hg  Hg11  1  0.73602800  0.35174200  0.27873900  1.0
  Hg  Hg12  1  0.35174200  0.27873900  0.73602800  1.0
  Hg  Hg13  1  0.00214100  0.54971000  0.88749500  1.0
  Hg  Hg14  1  0.27873900  0.73602800  0.35174200  1.0
  Hg  Hg15  1  0.50214100  0.38749500  0.04971000  1.0
  C  C16  1  0.42364400  0.37364400  0.98498900  1.0
  C  C17  1  0.50738600  0.00061000  0.57863000  1.0
  C  C18  1  0.79537500  0.38889400  0.33706400  1.0
  C  C19  1  0.37364400  0.98498900  0.42364400  1.0
  C  C20  1  0.77262500  0.25101900  0.19250400  1.0
  C  C21  1  0.27262500  0.69250400  0.75101900  1.0
  C  C22  1  0.92364400  0.48498900  0.87364400  1.0
  C  C23  1  0.25101900  0.19250400  0.77262500  1.0
  C  C24  1  0.33706400  0.79537500  0.38889400  1.0
  C  C25  1  0.07863000  0.50061000  0.00738600  1.0
  C  C26  1  0.83706400  0.88889400  0.29537500  1.0
  C  C27  1  0.88889400  0.29537500  0.83706400  1.0
  C  C28  1  0.75101900  0.27262500  0.69250400  1.0
  C  C29  1  0.50061000  0.00738600  0.07863000  1.0
  C  C30  1  0.38889400  0.33706400  0.79537500  1.0
  C  C31  1  0.00738600  0.07863000  0.50061000  1.0
  C  C32  1  0.57863000  0.50738600  0.00061000  1.0
  C  C33  1  0.00061000  0.57863000  0.50738600  1.0
  C  C34  1  0.69250400  0.75101900  0.27262500  1.0
  C  C35  1  0.29537500  0.83706400  0.88889400  1.0
  C  C36  1  0.48498900  0.87364400  0.92364400  1.0
  C  C37  1  0.87364400  0.92364400  0.48498900  1.0
  C  C38  1  0.19250400  0.77262500  0.25101900  1.0
  C  C39  1  0.98498900  0.42364400  0.37364400  1.0
  S  S40  1  0.86085900  0.13317600  0.75526000  1.0
  S  S41  1  0.38053400  0.95543600  0.00157500  1.0
  S  S42  1  0.25526000  0.63317600  0.36085900  1.0
  S  S43  1  0.88053400  0.50157500  0.45543600  1.0
  S  S44  1  0.89841500  0.01354400  0.64539300  1.0
  S  S45  1  0.45543600  0.88053400  0.50157500  1.0
  S  S46  1  0.13317600  0.75526000  0.86085900  1.0
  S  S47  1  0.14539300  0.51354400  0.39841500  1.0
  S  S48  1  0.90820900  0.31224200  0.24955900  1.0
  S  S49  1  0.95543600  0.00157500  0.38053400  1.0
  S  S50  1  0.74955900  0.81224200  0.40820900  1.0
  S  S51  1  0.51354400  0.39841500  0.14539300  1.0
  S  S52  1  0.31224200  0.24955900  0.90820900  1.0
  S  S53  1  0.01354400  0.64539300  0.89841500  1.0
  S  S54  1  0.63317600  0.36085900  0.25526000  1.0
  S  S55  1  0.75526000  0.86085900  0.13317600  1.0
  S  S56  1  0.81224200  0.40820900  0.74955900  1.0
  S  S57  1  0.40820900  0.74955900  0.81224200  1.0
  S  S58  1  0.36085900  0.25526000  0.63317600  1.0
  S  S59  1  0.64539300  0.89841500  0.01354400  1.0
  S  S60  1  0.00157500  0.38053400  0.95543600  1.0
  S  S61  1  0.50157500  0.45543600  0.88053400  1.0
  S  S62  1  0.39841500  0.14539300  0.51354400  1.0
  S  S63  1  0.24955900  0.90820900  0.31224200  1.0
  N  N64  1  0.55540400  0.81739300  0.86873500  1.0
  N  N65  1  0.71774600  0.44099200  0.40005200  1.0
  N  N66  1  0.08216800  0.12741800  0.39987200  1.0
  N  N67  1  0.36946300  0.64634800  0.67467500  1.0
  N  N68  1  0.39987200  0.08216800  0.12741800  1.0
  N  N69  1  0.17467500  0.14634800  0.86946300  1.0
  N  N70  1  0.40005200  0.71774600  0.44099200  1.0
  N  N71  1  0.31739300  0.05540400  0.36873500  1.0
  N  N72  1  0.05540400  0.36873500  0.31739300  1.0
  N  N73  1  0.21774600  0.90005200  0.94099200  1.0
  N  N74  1  0.86946300  0.17467500  0.14634800  1.0
  N  N75  1  0.90005200  0.94099200  0.21774600  1.0
  N  N76  1  0.94099200  0.21774600  0.90005200  1.0
  N  N77  1  0.12741800  0.39987200  0.08216800  1.0
  N  N78  1  0.81739300  0.86873500  0.55540400  1.0
  N  N79  1  0.36873500  0.31739300  0.05540400  1.0
  N  N80  1  0.62741800  0.58216800  0.89987200  1.0
  N  N81  1  0.64634800  0.67467500  0.36946300  1.0
  N  N82  1  0.67467500  0.36946300  0.64634800  1.0
  N  N83  1  0.89987200  0.62741800  0.58216800  1.0
  N  N84  1  0.44099200  0.40005200  0.71774600  1.0
  N  N85  1  0.58216800  0.89987200  0.62741800  1.0
  N  N86  1  0.14634800  0.86946300  0.17467500  1.0
  N  N87  1  0.86873500  0.55540400  0.81739300  1.0
  Cl  Cl88  1  0.80005800  0.80005800  0.80005800  1.0
  Cl  Cl89  1  0.12071100  0.06784400  0.72108000  1.0
  Cl  Cl90  1  0.22108000  0.56784400  0.62071100  1.0
  Cl  Cl91  1  0.06784400  0.72108000  0.12071100  1.0
  Cl  Cl92  1  0.62071100  0.22108000  0.56784400  1.0
  Cl  Cl93  1  0.30005800  0.30005800  0.30005800  1.0
  Cl  Cl94  1  0.56784400  0.62071100  0.22108000  1.0
  Cl  Cl95  1  0.72108000  0.12071100  0.06784400  1.0

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