DyNbCoB6

High-Entropy Materials HEA

MP-ID: mp-3293003 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

DyNbCoB6

MP-ID

mp-3293003

Elements

Sites

Density

7.4115

g/cm³

Volume

339.84

Å³

Cell a

3.3923

Cell b

8.9016

Cell c

11.2540

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
12.68	6.9817	2.3	(0,1,1)
15.75	5.6270	2.8	(0,0,2)
18.66	4.7564	16.9	(0,1,2)
19.95	4.4508	3.5	(0,2,0)
21.47	4.1389	10.9	(0,2,1)
25.52	3.4908	3.9	(0,2,2)
25.77	3.4569	1.6	(0,1,3)
26.27	3.3923	100.0	(1,0,0)
30.78	2.9052	2.1	(1,0,2)
31.17	2.8692	59.5	(0,3,1)
31.18	2.8684	55.4	(0,2,3)
31.81	2.8135	28.3	(0,0,4)
32.42	2.7619	12.6	(1,1,2)
33.21	2.6980	2.5	(1,2,0)
33.40	2.6827	38.7	(0,1,4)
34.16	2.6247	20.5	(0,3,2)
34.18	2.6237	9.9	(1,2,1)
36.95	2.4328	3.9	(1,2,2)
37.13	2.4213	1.9	(1,1,3)
38.69	2.3272	8.4	(0,3,3)
40.54	2.2254	2.4	(0,4,0)
41.21	2.1907	70.4	(1,3,1)
41.21	2.1903	66.2	(1,2,3)
41.71	2.1656	34.8	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.66158

eV/atom

Energy/atom

-13.33138

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3314

eV/atom

Volume/atom

9.44

Å³

c/a Ratio

3.3175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0436

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.5811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2723

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293003

Reference Citation

The crystal structure and related material properties of DyNbCoB6 were obtained from the Materials Project database (MP-ID: mp-3293003, 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

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Raw CIF Data

# generated using pymatgen
data_DyNbCoB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39232647
_cell_length_b   8.90164488
_cell_length_c   11.25402794
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyNbCoB6
_chemical_formula_sum   'Dy4 Nb4 Co4 B24'
_cell_volume   339.84109461
_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
  Dy  Dy0  1  0.00000000  0.82286129  0.08625043  1.0
  Dy  Dy1  1  0.00000000  0.17713871  0.91374957  1.0
  Dy  Dy2  1  0.00000000  0.32286129  0.41374957  1.0
  Dy  Dy3  1  0.00000000  0.67713871  0.58625043  1.0
  Nb  Nb4  1  0.00000000  0.44506061  0.12774151  1.0
  Nb  Nb5  1  0.00000000  0.55493939  0.87225849  1.0
  Nb  Nb6  1  0.00000000  0.94506061  0.37225849  1.0
  Nb  Nb7  1  0.00000000  0.05493939  0.62774151  1.0
  Co  Co8  1  0.00000000  0.14405046  0.18260262  1.0
  Co  Co9  1  0.00000000  0.85594954  0.81739738  1.0
  Co  Co10  1  0.00000000  0.64405046  0.31739738  1.0
  Co  Co11  1  0.00000000  0.35594954  0.68260262  1.0
  B  B12  1  0.50000000  0.05421065  0.06698824  1.0
  B  B13  1  0.50000000  0.94578935  0.93301176  1.0
  B  B14  1  0.50000000  0.55421065  0.43301176  1.0
  B  B15  1  0.50000000  0.44578935  0.56698824  1.0
  B  B16  1  0.50000000  0.25225435  0.08267431  1.0
  B  B17  1  0.50000000  0.74774565  0.91732569  1.0
  B  B18  1  0.50000000  0.75225435  0.41732569  1.0
  B  B19  1  0.50000000  0.24774565  0.58267431  1.0
  B  B20  1  0.50000000  0.29695621  0.23636462  1.0
  B  B21  1  0.50000000  0.70304379  0.76363538  1.0
  B  B22  1  0.50000000  0.79695621  0.26363538  1.0
  B  B23  1  0.50000000  0.20304379  0.73636462  1.0
  B  B24  1  0.50000000  0.13024377  0.31782594  1.0
  B  B25  1  0.50000000  0.86975623  0.68217406  1.0
  B  B26  1  0.50000000  0.63024377  0.18217406  1.0
  B  B27  1  0.50000000  0.36975623  0.81782594  1.0
  B  B28  1  0.50000000  0.48312652  0.28706571  1.0
  B  B29  1  0.50000000  0.51687348  0.71293429  1.0
  B  B30  1  0.50000000  0.98312652  0.21293429  1.0
  B  B31  1  0.50000000  0.01687348  0.78706571  1.0
  B  B32  1  0.50000000  0.10031777  0.47353725  1.0
  B  B33  1  0.50000000  0.89968223  0.52646275  1.0
  B  B34  1  0.50000000  0.60031777  0.02646275  1.0
  B  B35  1  0.50000000  0.39968223  0.97353725  1.0

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