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Ce3B2(ClO2)3

High-Entropy Materials HEA

MP-ID: mp-680695 · Space group: P6_3/m (#176)

Basic Information

Formula
Ce3B2(ClO2)3
MP-ID
mp-680695
Elements
4
Sites
28
Density
4.9634
g/cm³
Volume
431.13
ų
Cell a
9.2225
Å
Cell b
9.2225
Å
Cell c
5.8530
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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
11.08 7.9869 9.1 (1,0,-1,0)
18.80 4.7210 10.1 (1,0,-1,1)
19.25 4.6113 28.8 (2,-1,-1,0)
24.58 3.6222 100.0 (2,-1,-1,1)
27.03 3.2988 4.5 (2,0,-2,1)
29.59 3.0188 17.3 (3,-1,-2,0)
30.55 2.9265 21.6 (0,0,0,2)
32.59 2.7478 1.7 (1,0,-1,2)
33.40 2.6829 48.8 (3,-1,-2,1)
33.66 2.6623 22.5 (3,0,-3,0)
36.36 2.4709 30.6 (2,-1,-1,2)
39.07 2.3056 8.8 (4,-2,-2,0)
40.73 2.2152 7.0 (4,-1,-3,0)
42.12 2.1452 13.6 (4,-2,-2,1)
42.12 2.1452 6.8 (2,2,-4,1)
43.05 2.1012 26.5 (3,-1,-2,2)
43.69 2.0718 10.8 (4,-1,-3,1)
45.42 1.9967 2.4 (4,0,-4,0)
46.09 1.9693 23.2 (3,0,-3,2)
48.15 1.8898 17.4 (4,0,-4,1)
49.76 1.8323 11.7 (5,-2,-3,0)
50.39 1.8111 4.8 (4,-2,-2,2)
50.82 1.7968 14.6 (2,-1,-1,3)
51.76 1.7662 4.8 (4,-1,-3,2)
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Energy Properties

Formation Energy/atom
-3.12033
eV/atom
Energy/atom
-7.86340
eV/atom
Energy above Hull
0.0902
eV/atom
Uncorrected Energy
-7.5690
eV/atom
Volume/atom
15.40
ų
c/a Ratio
0.6346

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0512
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.011720
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3013
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8191
J/mol·K
Ω Parameter
2.1399
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.584%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9364
smaller = more stable mixing
VEC
3.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.158
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9387
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-680695
Reference Citation

The crystal structure and related material properties of Ce3B2(ClO2)3 were obtained from the Materials Project database (MP-ID: mp-680695, 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_Ce3B2(ClO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22250422
_cell_length_b   9.22250422
_cell_length_c   5.85296500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3B2(ClO2)3
_chemical_formula_sum   'Ce6 B4 Cl6 O12'
_cell_volume   431.12606170
_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
  Ce  Ce0  1  0.33657900  0.38641600  0.75000000  1.0
  Ce  Ce1  1  0.04983700  0.66342100  0.75000000  1.0
  Ce  Ce2  1  0.66342100  0.61358400  0.25000000  1.0
  Ce  Ce3  1  0.38641600  0.04983700  0.25000000  1.0
  Ce  Ce4  1  0.61358400  0.95016300  0.75000000  1.0
  Ce  Ce5  1  0.95016300  0.33657900  0.25000000  1.0
  B  B6  1  0.66666700  0.33333300  0.51339400  1.0
  B  B7  1  0.66666700  0.33333300  0.98660600  1.0
  B  B8  1  0.33333300  0.66666700  0.01339400  1.0
  B  B9  1  0.33333300  0.66666700  0.48660600  1.0
  Cl  Cl10  1  0.03689300  0.79778100  0.25000000  1.0
  Cl  Cl11  1  0.23911200  0.03689300  0.75000000  1.0
  Cl  Cl12  1  0.76088800  0.96310700  0.25000000  1.0
  Cl  Cl13  1  0.96310700  0.20221900  0.75000000  1.0
  Cl  Cl14  1  0.79778100  0.76088800  0.75000000  1.0
  Cl  Cl15  1  0.20221900  0.23911200  0.25000000  1.0
  O  O16  1  0.17083700  0.53654900  0.50085900  1.0
  O  O17  1  0.82916300  0.46345100  0.00085900  1.0
  O  O18  1  0.36571200  0.82916300  0.50085900  1.0
  O  O19  1  0.53654900  0.36571200  0.00085900  1.0
  O  O20  1  0.63428800  0.17083700  0.00085900  1.0
  O  O21  1  0.46345100  0.63428800  0.99914100  1.0
  O  O22  1  0.46345100  0.63428800  0.50085900  1.0
  O  O23  1  0.53654900  0.36571200  0.49914100  1.0
  O  O24  1  0.36571200  0.82916300  0.99914100  1.0
  O  O25  1  0.63428800  0.17083700  0.49914100  1.0
  O  O26  1  0.17083700  0.53654900  0.99914100  1.0
  O  O27  1  0.82916300  0.46345100  0.49914100  1.0
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