Dy3Th(Al3Rh)6

High-Entropy Materials HEA

MP-ID: mp-3296920 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Dy3Th(Al3Rh)6

MP-ID

mp-3296920

Elements

Sites

Density

6.4903

g/cm³

Volume

466.32

Å³

Cell a

7.5273

Cell b

7.5406

Cell c

9.4336

α Angle

90.00

β Angle

90.00

γ Angle

119.44

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
9.38	9.4336	2.9	(0,0,1)
13.48	6.5670	6.9	(0,1,0)
13.51	6.5554	18.9	(1,0,0)
13.61	6.5061	32.8	(1,-1,0)
16.45	5.3897	43.6	(0,1,1)
16.47	5.3833	29.9	(1,0,1)
16.55	5.3558	2.1	(1,-1,1)
23.22	3.8310	3.5	(0,1,2)
23.23	3.8287	10.3	(1,0,2)
23.29	3.8188	16.5	(1,-1,2)
23.42	3.7989	6.4	(1,1,0)
23.60	3.7701	6.4	(1,-2,0)
23.64	3.7635	6.6	(2,-1,0)
25.27	3.5239	63.7	(1,1,1)
25.44	3.5009	64.0	(1,-2,1)
25.48	3.4956	64.6	(2,-1,1)
27.16	3.2835	1.4	(0,2,0)
27.21	3.2777	4.2	(2,0,0)
27.42	3.2530	16.9	(2,-2,0)
28.79	3.1010	18.3	(0,2,1)
28.84	3.0962	13.1	(2,0,1)
30.21	2.9586	100.0	(1,1,2)
30.35	2.9450	99.0	(1,-2,2)
30.38	2.9418	98.2	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.89033

eV/atom

Energy/atom

-16.44090

eV/atom

Energy above Hull

0.0015

eV/atom

Uncorrected Energy

-16.4409

eV/atom

Volume/atom

16.65

Å³

c/a Ratio

1.2533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

1.5364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3282

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296920

Reference Citation

The crystal structure and related material properties of Dy3Th(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3296920, 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_Dy3Th(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52732927
_cell_length_b   7.54058741
_cell_length_c   9.43359474
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.43837445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Th(Al3Rh)6
_chemical_formula_sum   'Dy3 Th1 Al18 Rh6'
_cell_volume   466.31998962
_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  0.00409109  0.32829982  0.25000000  1.0
  Dy  Dy1  1  0.67143718  0.99403043  0.75000000  1.0
  Dy  Dy2  1  0.32880187  0.00526456  0.25000000  1.0
  Th  Th3  1  0.99483064  0.67094551  0.75000000  1.0
  Al  Al4  1  0.13187743  0.13377229  0.75000000  1.0
  Al  Al5  1  0.87116176  0.87360381  0.25000000  1.0
  Al  Al6  1  0.00155959  0.33068765  0.57075506  1.0
  Al  Al7  1  0.99884195  0.66457247  0.41939971  1.0
  Al  Al8  1  0.99884195  0.66457247  0.08060029  1.0
  Al  Al9  1  0.33976134  0.00574775  0.92931642  1.0
  Al  Al10  1  0.00155959  0.33068765  0.92924494  1.0
  Al  Al11  1  0.66495466  0.00005255  0.07479966  1.0
  Al  Al12  1  0.66495466  0.00005255  0.42520034  1.0
  Al  Al13  1  0.33976134  0.00574775  0.57068358  1.0
  Al  Al14  1  0.33270697  0.33266892  0.05183541  1.0
  Al  Al15  1  0.66290800  0.66620637  0.95860535  1.0
  Al  Al16  1  0.66290800  0.66620637  0.54139465  1.0
  Al  Al17  1  0.33270697  0.33266892  0.44816459  1.0
  Al  Al18  1  0.34388094  0.54783985  0.75000000  1.0
  Al  Al19  1  0.65839338  0.44921286  0.25000000  1.0
  Al  Al20  1  0.54413438  0.33636937  0.75000000  1.0
  Al  Al21  1  0.44952232  0.66128431  0.25000000  1.0
  Rh  Rh22  1  0.67311417  0.32890029  0.49990325  1.0
  Rh  Rh23  1  0.32657463  0.67176734  0.50003816  1.0
  Rh  Rh24  1  0.32657463  0.67176734  0.99996184  1.0
  Rh  Rh25  1  0.67311417  0.32890029  0.00009675  1.0
  Rh  Rh26  1  0.00051270  0.99908426  0.50006447  1.0
  Rh  Rh27  1  0.00051270  0.99908426  0.99993553  1.0

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