Dy7Th3(Al2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3294789 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy7Th3(Al2Ru3)2

MP-ID

mp-3294789

Elements

Sites

Density

9.3734

g/cm³

Volume

451.38

Å³

Cell a

8.3471

Cell b

8.3933

Cell c

8.3471

α Angle

109.10

β Angle

109.04

γ Angle

110.06

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
12.91	6.8587	6.6	(1,-1,0)
12.92	6.8534	1.2	(0,1,0)
12.98	6.8179	15.3	(0,1,-1)
13.03	6.7966	1.7	(1,0,-1)
18.27	4.8548	13.4	(1,-1,-1)
18.31	4.8449	32.9	(1,-1,1)
18.49	4.7975	4.5	(1,1,-1)
22.42	3.9658	16.5	(1,-2,0)
22.47	3.9562	7.4	(1,-2,1)
22.54	3.9452	15.3	(2,-1,0)
22.55	3.9437	1.7	(2,-1,-1)
22.55	3.9437	1.7	(1,0,-2)
22.56	3.9421	7.5	(0,2,-1)
22.68	3.9204	5.3	(2,0,-1)
25.98	3.4294	24.9	(2,-2,0)
26.00	3.4267	29.3	(0,2,0)
26.14	3.4090	31.1	(0,2,-2)
26.22	3.3983	24.7	(2,0,-2)
29.04	3.0745	15.5	(1,-2,-1)
29.09	3.0698	100.0	(2,-2,-1)
29.14	3.0648	15.8	(2,-2,1)
29.17	3.0611	36.7	(1,-2,2)
29.17	3.0611	36.7	(2,-1,1)
29.19	3.0591	11.0	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.57606

eV/atom

Energy/atom

-31.76476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7648

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7241

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.350

Element Family

Lanthanide

Solute Fraction

0.650

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3351

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0999

J/mol·K

Ω Parameter

9.6383

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.585%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4148

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9631

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294789

Reference Citation

The crystal structure and related material properties of Dy7Th3(Al2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3294789, 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_Dy7Th3(Al2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34708755
_cell_length_b   8.39334317
_cell_length_c   8.34708706
_cell_angle_alpha   109.09529421
_cell_angle_beta   109.03857630
_cell_angle_gamma   110.05620669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy7Th3(Al2Ru3)2
_chemical_formula_sum   'Dy7 Th3 Al4 Ru6'
_cell_volume   451.38075471
_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  0.68429286  0.43339202  0.24996795  1.0
  Dy  Dy1  1  0.06583363  0.75000000  0.81583363  1.0
  Dy  Dy2  1  0.81657492  0.06660798  0.75089983  1.0
  Dy  Dy3  1  0.22064841  0.21748971  0.21421291  1.0
  Dy  Dy4  1  0.49785928  0.99717383  0.27987185  1.0
  Dy  Dy5  1  0.28269802  0.50282617  0.00068545  1.0
  Dy  Dy6  1  0.99672220  0.28251029  0.50315770  1.0
  Th  Th7  1  0.24791452  0.68642198  0.44022014  1.0
  Th  Th8  1  0.75379816  0.81357802  0.06149253  1.0
  Th  Th9  1  0.43911330  0.25000000  0.68911330  1.0
  Al  Al10  1  0.60063768  0.59754454  0.58797099  1.0
  Al  Al11  1  0.50648535  0.00837894  0.91600618  1.0
  Al  Al12  1  0.90762824  0.49162106  0.99810642  1.0
  Al  Al13  1  0.99042645  0.90245546  0.50309314  1.0
  Ru  Ru14  1  0.25555550  0.12947979  0.86306535  1.0
  Ru  Ru15  1  0.73358557  0.37052021  0.62607471  1.0
  Ru  Ru16  1  0.88128251  0.25000000  0.13128351  1.0
  Ru  Ru17  1  0.11583204  0.86447945  0.24949623  1.0
  Ru  Ru18  1  0.61809758  0.75000000  0.36809758  1.0
  Ru  Ru19  1  0.38501578  0.63551955  0.75135160  1.0

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