DyHf3(Al3Co)6

High-Entropy Materials HEA

MP-ID: mp-3294873 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

DyHf3(Al3Co)6

MP-ID

mp-3294873

Elements

Sites

Density

6.2492

g/cm³

Volume

408.47

Å³

Cell a

7.2329

Cell b

7.2220

Cell c

8.9723

α Angle

90.00

β Angle

90.00

γ Angle

119.36

Space Group

Point Group

Crystal System

Monoclinic

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
9.86	8.9723	1.3	(0,0,1)
14.05	6.3038	21.6	(1,0,0)
14.07	6.2943	14.3	(0,1,0)
14.20	6.2389	41.6	(1,-1,0)
17.19	5.1580	55.9	(1,0,1)
17.21	5.1528	63.8	(0,1,1)
19.79	4.4861	21.5	(0,0,2)
24.35	3.6551	11.2	(1,0,2)
24.36	3.6532	8.5	(0,1,2)
24.44	3.6423	21.1	(1,-1,2)
26.37	3.3798	89.0	(1,1,1)
26.58	3.3540	92.0	(2,-1,1)
26.61	3.3497	92.5	(1,-2,1)
28.32	3.1519	3.7	(2,0,0)
28.36	3.1472	3.3	(0,2,0)
28.62	3.1195	30.6	(2,-2,0)
30.05	2.9737	18.8	(2,0,1)
30.09	2.9698	20.1	(0,2,1)
31.61	2.8306	65.4	(1,1,2)
31.78	2.8154	60.5	(2,-1,2)
31.81	2.8129	60.1	(1,-2,2)
33.15	2.7021	15.2	(1,0,3)
33.16	2.7013	16.6	(0,1,3)
34.79	2.5790	7.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.54080

eV/atom

Energy/atom

-13.68434

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6843

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

1.2405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.4256

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1767

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294873

Reference Citation

The crystal structure and related material properties of DyHf3(Al3Co)6 were obtained from the Materials Project database (MP-ID: mp-3294873, 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_DyHf3(Al3Co)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23290752
_cell_length_b   7.22202645
_cell_length_c   8.97228963
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.36167516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHf3(Al3Co)6
_chemical_formula_sum   'Dy1 Hf3 Al18 Co6'
_cell_volume   408.47321337
_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
  Dy  Dy0  1  0.32764043  0.00948472  0.75000000  1.0
  Hf  Hf1  1  0.99117966  0.67308841  0.25000000  1.0
  Hf  Hf2  1  0.00796563  0.32775533  0.75000000  1.0
  Hf  Hf3  1  0.67378033  0.99139841  0.25000000  1.0
  Al  Al4  1  0.11824761  0.11905767  0.25000000  1.0
  Al  Al5  1  0.87480502  0.87913256  0.75000000  1.0
  Al  Al6  1  0.33001306  0.33260809  0.54153478  1.0
  Al  Al7  1  0.66978326  0.66961503  0.04928568  1.0
  Al  Al8  1  0.33001306  0.33260809  0.95846522  1.0
  Al  Al9  1  0.66978326  0.66961503  0.45071432  1.0
  Al  Al10  1  0.33869825  0.56067771  0.25000000  1.0
  Al  Al11  1  0.66687522  0.44565118  0.75000000  1.0
  Al  Al12  1  0.56229839  0.33975781  0.25000000  1.0
  Al  Al13  1  0.43958409  0.65419513  0.75000000  1.0
  Al  Al14  1  0.99405522  0.33502374  0.07478465  1.0
  Al  Al15  1  0.00297814  0.66281414  0.57030852  1.0
  Al  Al16  1  0.33559293  0.99466031  0.42254681  1.0
  Al  Al17  1  0.66752846  0.00499581  0.92972467  1.0
  Al  Al18  1  0.00297814  0.66281414  0.92969148  1.0
  Al  Al19  1  0.99405522  0.33502374  0.42521535  1.0
  Al  Al20  1  0.66752846  0.00499581  0.57027533  1.0
  Al  Al21  1  0.33559293  0.99466031  0.07745319  1.0
  Co  Co22  1  0.99768016  0.99877492  0.00256891  1.0
  Co  Co23  1  0.99768016  0.99877492  0.49743109  1.0
  Co  Co24  1  0.67387019  0.32902903  0.00207534  1.0
  Co  Co25  1  0.32796227  0.67238197  0.49758128  1.0
  Co  Co26  1  0.32796227  0.67238197  0.00241872  1.0
  Co  Co27  1  0.67387019  0.32902903  0.49792466  1.0

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