Navigation

HEAS Data Platform · Materials Science Database

Co21(ReB3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-541852 · Space group: Fm-3m (#225)

Basic Information

Formula
Co21(ReB3)2
MP-ID
mp-541852
Elements
3
Sites
29
Density
9.9418
g/cm³
Volume
279.75
ų
Cell a
7.3411
Å
Cell b
7.3411
Å
Cell c
7.3411
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
14.78 5.9940 1.1 (0,1,0)
17.08 5.1909 50.0 (1,1,0)
17.08 5.1909 100.0 (1,0,1)
24.25 3.6706 14.8 (1,0,-1)
24.25 3.6706 14.8 (2,1,1)
24.25 3.6705 29.6 (1,2,1)
24.25 3.6705 14.8 (1,-1,0)
24.25 3.6705 14.8 (1,1,2)
28.52 3.1303 1.1 (1,2,0)
28.52 3.1303 1.1 (1,-1,-1)
28.52 3.1303 1.1 (0,2,1)
28.52 3.1303 1.1 (0,1,2)
28.52 3.1303 1.1 (2,1,2)
29.81 2.9970 3.1 (2,0,0)
29.81 2.9970 3.1 (0,2,0)
29.81 2.9970 6.1 (0,0,2)
37.77 2.3818 1.1 (0,2,-1)
38.79 2.3215 50.3 (2,1,-1)
38.79 2.3215 50.3 (1,2,-1)
38.79 2.3215 25.1 (1,-1,-2)
38.79 2.3215 50.3 (3,1,2)
38.79 2.3215 75.4 (1,3,2)
38.79 2.3215 25.1 (1,2,3)
38.79 2.3215 25.1 (2,1,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.10455
eV/atom
Energy/atom
-14.82242
eV/atom
Energy above Hull
0.0293
eV/atom
Uncorrected Energy
-14.8224
eV/atom
Volume/atom
9.65
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
23.1562
μB
Mag. Ordering
FM
Mag. Sites
21
Magnetization/Volume
0.082780
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.724
Element Family
3d-TM
Solute Fraction
0.276
Interstitial Fraction
0.207

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7441
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1867
J/mol·K
Ω Parameter
0.4134
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.571%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0643
smaller = more stable mixing
VEC
7.621
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.003
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6773
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.860
Family
Co-based Alloy
Matrix Element
Co · 0.724

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-541852
Reference Citation

The crystal structure and related material properties of Co21(ReB3)2 were obtained from the Materials Project database (MP-ID: mp-541852, 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_Co21(ReB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34109243
_cell_length_b   7.34108995
_cell_length_c   7.34107633
_cell_angle_alpha   60.00006009
_cell_angle_beta   60.00009333
_cell_angle_gamma   59.99994510
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co21(ReB3)2
_chemical_formula_sum   'Co21 Re2 B6'
_cell_volume   279.74755738
_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
  Co  Co0  1  0.00000645  -0.00000796  0.00000126  1.0
  Co  Co1  1  0.61836755  0.61837536  0.14488445  1.0
  Co  Co2  1  0.61837164  0.14488353  0.61837100  1.0
  Co  Co3  1  0.14488414  0.61837670  0.61836811  1.0
  Co  Co4  1  0.61837150  0.61837890  0.61837313  1.0
  Co  Co5  1  0.38162967  0.38162856  0.85511371  1.0
  Co  Co6  1  0.38162710  0.85511612  0.38162875  1.0
  Co  Co7  1  0.85511245  0.38162737  0.38163055  1.0
  Co  Co8  1  0.38162704  0.38162602  0.38162607  1.0
  Co  Co9  1  0.00000408  -0.00000376  0.34223937  1.0
  Co  Co10  1  0.65776301  -0.00000443  0.34224243  1.0
  Co  Co11  1  0.00000165  0.65776512  0.34223503  1.0
  Co  Co12  1  0.65776022  0.34224032  0.00000052  1.0
  Co  Co13  1  0.00000332  0.34223400  0.00000160  1.0
  Co  Co14  1  0.00000239  0.34223724  0.65776086  1.0
  Co  Co15  1  0.34223629  0.65776499  0.00000008  1.0
  Co  Co16  1  0.34224036  -0.00000355  0.65776285  1.0
  Co  Co17  1  0.34223714  -0.00000294  0.00000280  1.0
  Co  Co18  1  0.00000160  0.99999435  0.65776154  1.0
  Co  Co19  1  0.00000030  0.65776618  -0.00000184  1.0
  Co  Co20  1  0.65776388  0.99999391  -0.00000145  1.0
  Re  Re21  1  0.75000955  0.75001169  0.75000881  1.0
  Re  Re22  1  0.24998141  0.24999854  0.24999076  1.0
  B  B23  1  0.72424614  0.72425652  0.27574934  1.0
  B  B24  1  0.27574616  0.72425842  0.27574753  1.0
  B  B25  1  0.72425364  0.27574263  0.27575061  1.0
  B  B26  1  0.27575064  0.27574567  0.72425184  1.0
  B  B27  1  0.72425409  0.27574319  0.72425227  1.0
  B  B28  1  0.27574659  0.72425832  0.72424702  1.0
Get direct link