Dy2Al9Rh2Au

高熵材料 HEA

MP-ID: mp-3293504 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Dy2Al9Rh2Au

MP-ID

mp-3293504

Elements

Sites

Density

6.8788

g/cm³

Volume

468.61

Å³

Cell a

7.5778

Cell b

7.5778

Cell c

9.3716

α Angle

90.00

β Angle

90.00

γ Angle

119.45

Space Group

Cmcm

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
13.42	6.5987	16.5	(0,1,-1,0)
13.42	6.5987	16.5	(1,0,-1,0)
16.43	5.3954	20.5	(1,0,-1,1)
18.94	4.6858	4.5	(0,0,0,2)
23.28	3.8204	9.5	(1,1,-2,0)
23.35	3.8099	12.8	(1,-1,0,2)
23.48	3.7887	8.5	(1,-2,1,0)
23.48	3.7887	8.5	(2,-1,-1,0)
25.17	3.5377	18.5	(1,1,-2,1)
25.36	3.5125	33.8	(2,-1,-1,1)
27.03	3.2993	6.9	(2,0,-2,0)
27.25	3.2721	1.5	(2,-2,0,0)
28.68	3.1121	8.3	(2,0,-2,1)
30.18	2.9610	47.8	(1,1,-2,2)
30.34	2.9462	100.0	(2,-1,-1,2)
31.69	2.8235	5.5	(1,0,-1,3)
33.40	2.6828	23.0	(2,-2,0,2)
35.92	2.5000	1.9	(2,1,-3,0)
36.14	2.4852	4.1	(3,-1,-2,0)
36.28	2.4764	4.2	(3,-2,-1,0)
37.18	2.4183	22.2	(1,1,-2,3)
37.31	2.4102	43.1	(2,-1,-1,3)
37.44	2.4022	14.7	(3,-1,-2,1)
38.42	2.3429	35.2	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.81033

eV/atom

Energy/atom

-16.76818

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7682

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

1.2367

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.9895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3692

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.847

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293504

Reference Citation

The crystal structure and related material properties of Dy2Al9Rh2Au were obtained from the Materials Project database (MP-ID: mp-3293504, 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_Dy2Al9Rh2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57779193
_cell_length_b   7.57779267
_cell_length_c   9.37158254
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.44940210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Al9Rh2Au
_chemical_formula_sum   'Dy4 Al18 Rh4 Au2'
_cell_volume   468.61034318
_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  0.99548498  0.67804730  0.75000000  1.0
  Dy  Dy1  1  0.00451502  0.32195270  0.25000000  1.0
  Dy  Dy2  1  0.67804730  0.99548498  0.75000000  1.0
  Dy  Dy3  1  0.32195270  0.00451502  0.25000000  1.0
  Al  Al4  1  0.14367326  0.14367326  0.75000000  1.0
  Al  Al5  1  0.85632674  0.85632674  0.25000000  1.0
  Al  Al6  1  0.00136422  0.34544627  0.57670907  1.0
  Al  Al7  1  0.99863578  0.65455373  0.42329093  1.0
  Al  Al8  1  0.99863578  0.65455373  0.07670907  1.0
  Al  Al9  1  0.34544627  0.00136422  0.92329093  1.0
  Al  Al10  1  0.00136422  0.34544627  0.92329093  1.0
  Al  Al11  1  0.65455373  0.99863578  0.07670907  1.0
  Al  Al12  1  0.65455373  0.99863578  0.42329093  1.0
  Al  Al13  1  0.34544627  0.00136422  0.57670907  1.0
  Al  Al14  1  0.34127421  0.34127421  0.05407603  1.0
  Al  Al15  1  0.65872579  0.65872579  0.94592397  1.0
  Al  Al16  1  0.65872579  0.65872579  0.55407603  1.0
  Al  Al17  1  0.34127421  0.34127421  0.44592397  1.0
  Al  Al18  1  0.33972128  0.55418619  0.75000000  1.0
  Al  Al19  1  0.66027872  0.44581381  0.25000000  1.0
  Al  Al20  1  0.55418619  0.33972128  0.75000000  1.0
  Al  Al21  1  0.44581381  0.66027872  0.25000000  1.0
  Rh  Rh22  1  0.67210393  0.32789607  0.50000000  1.0
  Rh  Rh23  1  0.32789607  0.67210393  0.50000000  1.0
  Rh  Rh24  1  0.32789607  0.67210393  0.00000000  1.0
  Rh  Rh25  1  0.67210393  0.32789607  0.00000000  1.0
  Au  Au26  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au27  1  0.00000000  0.00000000  0.00000000  1.0

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