Dy4Y6Al3Ru

高熵材料 HEA

MP-ID: mp-3295558 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Dy4Y6Al3Ru

MP-ID

mp-3295558

Elements

Sites

Density

5.9483

g/cm³

Volume

762.36

Å³

Cell a

9.5708

Cell b

9.5708

Cell c

9.6103

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
9.20	9.6103	15.9	(0,0,0,1)
14.11	6.2766	17.3	(1,0,-1,1)
18.46	4.8051	5.7	(0,0,0,2)
18.54	4.7854	3.8	(2,-1,-1,0)
21.37	4.1571	18.9	(1,0,-1,2)
23.38	3.8055	2.8	(2,0,-2,1)
28.44	3.1383	10.4	(2,0,-2,2)
28.49	3.1328	40.6	(3,-1,-2,0)
29.90	2.9880	20.4	(1,0,-1,3)
30.00	2.9785	16.2	(3,-1,-2,1)
32.40	2.7629	4.9	(3,0,-3,0)
33.76	2.6553	35.6	(3,0,-3,1)
34.17	2.6243	100.0	(3,-1,-2,2)
35.42	2.5345	35.8	(2,0,-2,3)
37.43	2.4026	7.2	(0,0,0,4)
37.55	2.3952	1.5	(3,0,-3,2)
37.59	2.3927	19.4	(4,-2,-2,0)
39.03	2.3076	1.1	(1,0,-1,4)
40.27	2.2398	9.0	(3,-1,-2,3)
42.08	2.1472	3.4	(2,-1,-1,4)
42.19	2.1419	1.5	(4,-2,-2,2)
43.24	2.0922	4.7	(3,0,-3,3)
43.54	2.0785	6.4	(2,0,-2,4)
43.68	2.0721	2.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.32137

eV/atom

Energy/atom

-21.42349

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4235

eV/atom

Volume/atom

27.23

Å³

c/a Ratio

1.0041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4264

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

0.8423

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2786

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.033

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295558

Reference Citation

The crystal structure and related material properties of Dy4Y6Al3Ru were obtained from the Materials Project database (MP-ID: mp-3295558, 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_Dy4Y6Al3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57080170
_cell_length_b   9.57080165
_cell_length_c   9.61026179
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Y6Al3Ru
_chemical_formula_sum   'Dy8 Y12 Al6 Ru2'
_cell_volume   762.36418099
_cell_formula_units_Z   2
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  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy2  1  0.20786924  0.79213076  0.43968865  1.0
  Dy  Dy3  1  0.20786924  0.41573948  0.43968865  1.0
  Dy  Dy4  1  0.58426052  0.79213076  0.43968865  1.0
  Dy  Dy5  1  0.79213076  0.20786924  0.56031135  1.0
  Dy  Dy6  1  0.79213076  0.58426052  0.56031135  1.0
  Dy  Dy7  1  0.41573948  0.20786924  0.56031135  1.0
  Y  Y8  1  0.79238176  0.20761824  0.93965578  1.0
  Y  Y9  1  0.79238176  0.58476151  0.93965578  1.0
  Y  Y10  1  0.41523849  0.20761824  0.93965578  1.0
  Y  Y11  1  0.20761824  0.79238176  0.06034422  1.0
  Y  Y12  1  0.20761824  0.41523849  0.06034422  1.0
  Y  Y13  1  0.58476151  0.79238176  0.06034422  1.0
  Y  Y14  1  0.54027144  0.45972856  0.25152970  1.0
  Y  Y15  1  0.54027144  0.08054288  0.25152970  1.0
  Y  Y16  1  0.91945712  0.45972856  0.25152970  1.0
  Y  Y17  1  0.45972856  0.54027144  0.74847030  1.0
  Y  Y18  1  0.45972856  0.91945712  0.74847030  1.0
  Y  Y19  1  0.08054288  0.54027144  0.74847030  1.0
  Al  Al20  1  0.88835155  0.11164845  0.24943545  1.0
  Al  Al21  1  0.88835155  0.77670309  0.24943545  1.0
  Al  Al22  1  0.22329691  0.11164845  0.24943545  1.0
  Al  Al23  1  0.11164845  0.88835155  0.75056455  1.0
  Al  Al24  1  0.11164845  0.22329691  0.75056455  1.0
  Al  Al25  1  0.77670309  0.88835155  0.75056455  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25238426  1.0
  Ru  Ru27  1  0.66666700  0.33333300  0.74761574  1.0

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