CrC6N12(ClO3)3

High-Entropy Materials HEA

MP-ID: mp-1204712 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CrC6N12(ClO3)3

MP-ID

mp-1204712

Elements

Sites

Density

1.5301

g/cm³

Volume

1,177.45

Å³

Cell a

11.7295

Cell b

11.7295

Cell c

11.7295

α Angle

110.79

β Angle

110.79

γ Angle

110.79

Space Group

R-3

Point Group

-3

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
9.16	9.6547	100.0	(1,0,-1)
13.33	6.6431	1.0	(1,1,-1)
15.90	5.5741	78.8	(2,-1,-1)
16.20	5.4727	6.4	(2,0,-1)
17.06	5.1988	11.5	(1,1,0)
18.38	4.8273	19.1	(2,0,-2)
19.39	4.5773	3.7	(2,0,0)
20.80	4.2700	6.3	(2,1,-2)
21.48	4.1360	71.3	(2,1,-1)
24.39	3.6491	4.6	(3,-1,-2)
24.41	3.6465	2.4	(1,1,1)
24.59	3.6202	2.2	(3,0,-2)
25.18	3.5375	11.0	(1,0,-3)
25.18	3.5375	22.0	(3,0,-1)
26.12	3.4113	5.2	(2,1,0)
26.84	3.3215	13.9	(2,-2,2)
26.84	3.3215	6.9	(2,2,-2)
27.72	3.2182	10.6	(3,0,-3)
27.90	3.1983	2.3	(3,-2,-2)
28.42	3.1409	23.5	(3,-2,1)
28.42	3.1409	11.7	(3,1,-2)
29.27	3.0516	9.7	(2,2,-1)
29.42	3.0361	7.1	(3,1,-3)
30.73	2.9097	1.5	(3,1,-1)

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Energy Properties

Formation Energy/atom

0.28901

eV/atom

Energy/atom

-6.65214

eV/atom

Energy above Hull

1.2650

eV/atom

Uncorrected Energy

-6.3882

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6659

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.387

Element Family

Metalloid-Nonmetal

Solute Fraction

0.613

Interstitial Fraction

0.581

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3811

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4823

J/mol·K

Ω Parameter

1.2099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3945

smaller = more stable mixing

VEC

4.548

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.230

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8581

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxlpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1204712

Reference Citation

The crystal structure and related material properties of CrC6N12(ClO3)3 were obtained from the Materials Project database (MP-ID: mp-1204712, 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_CrC6N12(ClO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.72945840
_cell_length_b   11.72945840
_cell_length_c   11.72945822
_cell_angle_alpha   110.79495642
_cell_angle_beta   110.79495642
_cell_angle_gamma   110.79496271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrC6N12(ClO3)3
_chemical_formula_sum   'Cr2 C12 N24 Cl6 O18'
_cell_volume   1177.45165145
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.02944600  0.83785700  0.76527300  1.0
  C  C3  1  0.76527300  0.02944600  0.83785700  1.0
  C  C4  1  0.83785700  0.76527300  0.02944600  1.0
  C  C5  1  0.97055400  0.16214300  0.23472700  1.0
  C  C6  1  0.23472700  0.97055400  0.16214300  1.0
  C  C7  1  0.16214300  0.23472700  0.97055400  1.0
  C  C8  1  0.51917100  0.32919800  0.26435900  1.0
  C  C9  1  0.26435900  0.51917100  0.32919800  1.0
  C  C10  1  0.32919800  0.26435900  0.51917100  1.0
  C  C11  1  0.48082900  0.67080200  0.73564100  1.0
  C  C12  1  0.73564100  0.48082900  0.67080200  1.0
  C  C13  1  0.67080200  0.73564100  0.48082900  1.0
  N  N14  1  0.06354900  0.77426600  0.67444500  1.0
  N  N15  1  0.67444500  0.06354900  0.77426600  1.0
  N  N16  1  0.77426600  0.67444500  0.06354900  1.0
  N  N17  1  0.93645100  0.22573400  0.32555500  1.0
  N  N18  1  0.32555500  0.93645100  0.22573400  1.0
  N  N19  1  0.22573400  0.32555500  0.93645100  1.0
  N  N20  1  0.05044900  0.89454000  0.68744600  1.0
  N  N21  1  0.68744600  0.05044900  0.89454000  1.0
  N  N22  1  0.89454000  0.68744600  0.05044900  1.0
  N  N23  1  0.94955100  0.10546000  0.31255400  1.0
  N  N24  1  0.31255400  0.94955100  0.10546000  1.0
  N  N25  1  0.10546000  0.31255400  0.94955100  1.0
  N  N26  1  0.54353500  0.26062700  0.16571800  1.0
  N  N27  1  0.16571800  0.54353500  0.26062700  1.0
  N  N28  1  0.26062700  0.16571800  0.54353500  1.0
  N  N29  1  0.45646500  0.73937300  0.83428200  1.0
  N  N30  1  0.83428200  0.45646500  0.73937300  1.0
  N  N31  1  0.73937300  0.83428200  0.45646500  1.0
  N  N32  1  0.53167800  0.38167000  0.18131100  1.0
  N  N33  1  0.18131100  0.53167800  0.38167000  1.0
  N  N34  1  0.38167000  0.18131100  0.53167800  1.0
  N  N35  1  0.46832200  0.61833000  0.81868900  1.0
  N  N36  1  0.81868900  0.46832200  0.61833000  1.0
  N  N37  1  0.61833000  0.81868900  0.46832200  1.0
  Cl  Cl38  1  0.83158800  0.16521200  0.55748000  1.0
  Cl  Cl39  1  0.55748000  0.83158800  0.16521200  1.0
  Cl  Cl40  1  0.16521200  0.55748000  0.83158800  1.0
  Cl  Cl41  1  0.16841200  0.83478800  0.44252000  1.0
  Cl  Cl42  1  0.44252000  0.16841200  0.83478800  1.0
  Cl  Cl43  1  0.83478800  0.44252000  0.16841200  1.0
  O  O44  1  0.99829800  0.83789700  0.85670300  1.0
  O  O45  1  0.85670300  0.99829800  0.83789700  1.0
  O  O46  1  0.83789700  0.85670300  0.99829800  1.0
  O  O47  1  0.00170200  0.16210300  0.14329700  1.0
  O  O48  1  0.14329700  0.00170200  0.16210300  1.0
  O  O49  1  0.16210300  0.14329700  0.00170200  1.0
  O  O50  1  0.49674200  0.33364600  0.36162900  1.0
  O  O51  1  0.36162900  0.49674200  0.33364600  1.0
  O  O52  1  0.33364600  0.36162900  0.49674200  1.0
  O  O53  1  0.50325800  0.66635400  0.63837100  1.0
  O  O54  1  0.63837100  0.50325800  0.66635400  1.0
  O  O55  1  0.66635400  0.63837100  0.50325800  1.0
  O  O56  1  0.91416000  0.58104900  0.32534200  1.0
  O  O57  1  0.32534200  0.91416000  0.58104900  1.0
  O  O58  1  0.58104900  0.32534200  0.91416000  1.0
  O  O59  1  0.08584000  0.41895100  0.67465800  1.0
  O  O60  1  0.67465800  0.08584000  0.41895100  1.0
  O  O61  1  0.41895100  0.67465800  0.08584000  1.0

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