Co21(B3W)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672221 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Co21(B3W)2

MP-ID

mp-672221

Elements

Sites

Density

9.8504

g/cm³

Volume

281.55

Å³

Cell a

7.3568

Cell b

7.3568

Cell c

7.3568

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.04	5.2020	72.2	(0,1,1)
17.04	5.2020	72.2	(1,0,1)
17.04	5.2020	72.2	(1,1,0)
24.20	3.6784	21.8	(1,2,1)
24.20	3.6784	21.8	(1,-1,0)
24.20	3.6784	21.8	(2,1,1)
24.20	3.6784	21.8	(1,1,2)
24.20	3.6784	21.8	(0,1,-1)
24.20	3.6784	21.8	(1,0,-1)
29.75	3.0034	4.3	(2,2,2)
29.75	3.0034	4.3	(0,2,0)
29.75	3.0034	4.3	(2,0,0)
29.75	3.0034	4.3	(0,0,2)
38.70	2.3264	38.6	(1,3,2)
38.70	2.3264	38.6	(1,-2,-1)
38.70	2.3264	38.6	(2,3,1)
38.70	2.3264	38.6	(3,1,2)
38.70	2.3264	38.6	(2,-1,1)
38.70	2.3264	38.6	(1,2,3)
38.70	2.3264	38.6	(3,2,1)
38.70	2.3264	38.6	(2,1,3)
38.70	2.3264	38.6	(1,-1,-2)
38.70	2.3264	38.6	(1,-1,2)
38.70	2.3264	38.6	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.13461

eV/atom

Energy/atom

-14.78056

eV/atom

Energy above Hull

0.0227

eV/atom

Uncorrected Energy

-14.7806

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0306

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.085350

μB/Å³

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

0.4095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.707%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1296

smaller = more stable mixing

VEC

7.552

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.535

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.865

Family

Co-based Alloy

Matrix Element

Co · 0.724

Related Tasks

Related computation task IDs (5)

aaadpeyh aaadqxjk aaaeskwo aaafwvfj aaagaezu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672221

Reference Citation

The crystal structure and related material properties of Co21(B3W)2 were obtained from the Materials Project database (MP-ID: mp-672221, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co21(B3W)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35678863
_cell_length_b   7.35680961
_cell_length_c   7.35677761
_cell_angle_alpha   59.99959422
_cell_angle_beta   59.99966577
_cell_angle_gamma   59.99996520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co21(B3W)2
_chemical_formula_sum   'Co21 B6 W2'
_cell_volume   281.54504127
_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  0.99999930  0.34252423  0.65747892  1.0
  Co  Co1  1  0.34254899  0.65746788  -0.00000574  1.0
  Co  Co2  1  0.34253850  0.99999400  -0.00000536  1.0
  Co  Co3  1  0.65746904  0.34254213  -0.00000618  1.0
  Co  Co4  1  0.34253019  0.00000209  0.65747233  1.0
  Co  Co5  1  0.38230795  0.38230581  0.85307987  1.0
  Co  Co6  1  0.61769427  0.61769683  0.61769454  1.0
  Co  Co7  1  -0.00000113  0.00000304  0.65747674  1.0
  Co  Co8  1  0.14691512  0.61769064  0.61769753  1.0
  Co  Co9  1  0.99999571  0.34253956  -0.00000720  1.0
  Co  Co10  1  0.00000260  0.65746386  0.34253401  1.0
  Co  Co11  1  0.65746351  0.00000354  0.34252961  1.0
  Co  Co12  1  0.61769381  0.14691006  0.61769757  1.0
  Co  Co13  1  -0.00000591  -0.00000454  0.00001039  1.0
  Co  Co14  1  -0.00000207  0.00000727  0.34252857  1.0
  Co  Co15  1  0.99999405  0.65747435  -0.00000572  1.0
  Co  Co16  1  0.65747083  0.99999706  -0.00000392  1.0
  Co  Co17  1  0.38230864  0.85308783  0.38229887  1.0
  Co  Co18  1  0.38230915  0.38230555  0.38230060  1.0
  Co  Co19  1  0.85308252  0.38230859  0.38230118  1.0
  Co  Co20  1  0.61769408  0.61769793  0.14691378  1.0
  B  B21  1  0.72490867  0.27508595  0.27509328  1.0
  B  B22  1  0.72491336  0.72490948  0.27509077  1.0
  B  B23  1  0.27508997  0.72490049  0.72491671  1.0
  B  B24  1  0.72490210  0.27509013  0.72491449  1.0
  B  B25  1  0.27509146  0.27509147  0.72491300  1.0
  B  B26  1  0.27508619  0.72490629  0.27509347  1.0
  W  W27  1  0.24999836  0.25000057  0.25000085  1.0
  W  W28  1  0.75000173  0.74999990  0.74999706  1.0

Get direct link