Dy3Pd3Rh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293850 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Dy3Pd3Rh

MP-ID

mp-3293850

Elements

Sites

Density

10.7582

g/cm³

Volume

280.82

Å³

Cell a

7.7412

Cell b

7.7412

Cell c

7.7412

α Angle

114.05

β Angle

114.05

γ Angle

114.05

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
26.04	3.4219	7.0	(2,0,-1)
27.47	3.2470	3.0	(2,0,-2)
32.05	2.7930	19.4	(1,1,0)
32.64	2.7439	43.3	(2,1,-2)
34.97	2.5658	10.6	(2,0,0)
35.52	2.5275	9.0	(3,-1,-1)
36.61	2.4545	100.0	(3,-1,-2)
37.70	2.3863	48.0	(2,1,-1)
37.70	2.3863	29.5	(1,-1,2)
38.21	2.3554	24.4	(3,0,-2)
42.70	2.1174	5.7	(3,0,-1)
42.70	2.1174	11.3	(1,0,-3)
45.03	2.0131	1.3	(2,2,-2)
45.48	1.9945	1.7	(3,1,-3)
45.48	1.9945	3.1	(3,-1,-3)
47.27	1.9229	6.5	(3,1,-2)
47.27	1.9229	3.2	(2,-1,-3)
47.70	1.9066	2.7	(4,-1,-2)
47.70	1.9066	5.5	(2,1,-4)
48.56	1.8747	2.0	(4,-2,-2)
50.68	1.8011	4.6	(4,-1,-3)
51.53	1.7736	1.2	(4,-1,-1)
51.53	1.7736	2.5	(1,1,-4)
51.93	1.7609	4.7	(4,0,-3)

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Energy Properties

Formation Energy/atom

-0.97031

eV/atom

Energy/atom

-27.96502

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9650

eV/atom

Volume/atom

20.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Dy · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.4861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4956

smaller = more stable mixing

VEC

9.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293850

Reference Citation

The crystal structure and related material properties of Dy3Pd3Rh were obtained from the Materials Project database (MP-ID: mp-3293850, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Dy3Pd3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74115522
_cell_length_b   7.74115482
_cell_length_c   7.74115475
_cell_angle_alpha   114.04879468
_cell_angle_beta   114.04879085
_cell_angle_gamma   114.04879048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Pd3Rh
_chemical_formula_sum   'Dy6 Pd6 Rh2'
_cell_volume   280.81614475
_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  0.40352365  0.03590232  0.27858401  1.0
  Dy  Dy1  1  0.03590232  0.27858401  0.40352365  1.0
  Dy  Dy2  1  0.27858401  0.40352365  0.03590232  1.0
  Dy  Dy3  1  0.59647635  0.96409768  0.72141599  1.0
  Dy  Dy4  1  0.96409768  0.72141599  0.59647635  1.0
  Dy  Dy5  1  0.72141599  0.59647635  0.96409768  1.0
  Pd  Pd6  1  0.22912640  0.06046548  0.55032542  1.0
  Pd  Pd7  1  0.06046548  0.55032542  0.22912640  1.0
  Pd  Pd8  1  0.55032542  0.22912640  0.06046548  1.0
  Pd  Pd9  1  0.77087360  0.93953452  0.44967458  1.0
  Pd  Pd10  1  0.93953452  0.44967458  0.77087360  1.0
  Pd  Pd11  1  0.44967458  0.77087360  0.93953452  1.0
  Rh  Rh12  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh13  1  0.50000000  0.50000000  0.50000000  1.0

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