Dy3Pa(Al3Rh)6

高熵材料 HEA

MP-ID: mp-3295576 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Dy3Pa(Al3Rh)6

MP-ID

mp-3295576

Elements

Sites

Density

6.5621

g/cm³

Volume

460.97

Å³

Cell a

7.5157

Cell b

7.5171

Cell c

9.3673

α Angle

90.00

β Angle

90.00

γ Angle

119.42

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
9.44	9.3673	5.0	(0,0,0,1)
13.52	6.5477	7.3	(0,1,-1,0)
13.53	6.5465	20.5	(1,0,-1,0)
13.64	6.4904	33.6	(1,-1,0,0)
16.52	5.3666	45.9	(0,1,-1,1)
16.52	5.3659	30.8	(1,0,-1,1)
16.62	5.3349	2.3	(1,-1,0,1)
23.35	3.8094	3.6	(0,1,-1,2)
23.35	3.8092	10.4	(1,0,-1,2)
23.42	3.7980	15.7	(1,-1,0,2)
23.47	3.7911	6.6	(1,1,-2,0)
23.67	3.7584	6.2	(1,-2,1,0)
23.68	3.7577	6.6	(2,-1,-1,0)
25.34	3.5142	63.9	(1,1,-2,1)
25.54	3.4881	63.5	(1,-2,1,1)
25.54	3.4875	64.5	(2,-1,-1,1)
27.24	3.2738	1.3	(0,2,-2,0)
27.24	3.2732	3.9	(2,0,-2,0)
27.49	3.2452	17.2	(2,-2,0,0)
28.89	3.0905	18.2	(0,2,-2,1)
28.89	3.0900	13.2	(2,0,-2,1)
30.33	2.9467	99.8	(1,1,-2,2)
30.50	2.9313	100.0	(1,-2,1,2)
30.50	2.9310	98.8	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.87204

eV/atom

Energy/atom

-16.54335

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5434

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.2464

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

1.5251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3215

smaller = more stable mixing

VEC

5.111

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)

aaahfncy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295576

Reference Citation

The crystal structure and related material properties of Dy3Pa(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3295576, 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_Dy3Pa(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51574171
_cell_length_b   7.51710985
_cell_length_c   9.36730000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.42115229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Pa(Al3Rh)6
_chemical_formula_sum   'Dy3 Pa1 Al18 Rh6'
_cell_volume   460.96881122
_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  0.00531520  0.32825900  0.25000000  1.0
  Dy  Dy1  1  0.67262432  0.99364983  0.75000000  1.0
  Dy  Dy2  1  0.32873276  0.00522977  0.25000000  1.0
  Pa  Pa3  1  0.99567426  0.67243180  0.75000000  1.0
  Al  Al4  1  0.13338700  0.13129930  0.75000000  1.0
  Al  Al5  1  0.87148036  0.87319637  0.25000000  1.0
  Al  Al6  1  0.00130702  0.33303080  0.57406466  1.0
  Al  Al7  1  0.99816928  0.66425267  0.42175189  1.0
  Al  Al8  1  0.99816928  0.66425267  0.07824811  1.0
  Al  Al9  1  0.33913083  0.00434675  0.92571610  1.0
  Al  Al10  1  0.00130702  0.33303080  0.92593534  1.0
  Al  Al11  1  0.66456315  0.99946532  0.07497221  1.0
  Al  Al12  1  0.66456315  0.99946532  0.42502779  1.0
  Al  Al13  1  0.33913083  0.00434675  0.57428390  1.0
  Al  Al14  1  0.33254437  0.33270472  0.05184411  1.0
  Al  Al15  1  0.66355524  0.66549547  0.95341171  1.0
  Al  Al16  1  0.66355524  0.66549547  0.54658829  1.0
  Al  Al17  1  0.33254437  0.33270472  0.44815589  1.0
  Al  Al18  1  0.33892788  0.54741180  0.75000000  1.0
  Al  Al19  1  0.65848641  0.44854157  0.25000000  1.0
  Al  Al20  1  0.54914485  0.34306677  0.75000000  1.0
  Al  Al21  1  0.44971248  0.66056453  0.25000000  1.0
  Rh  Rh22  1  0.67394888  0.32949341  0.50174880  1.0
  Rh  Rh23  1  0.32560189  0.67222678  0.50204996  1.0
  Rh  Rh24  1  0.32560189  0.67222678  0.99795004  1.0
  Rh  Rh25  1  0.67394888  0.32949341  0.99825120  1.0
  Rh  Rh26  1  0.99943709  0.99715721  0.50269584  1.0
  Rh  Rh27  1  0.99943709  0.99715721  0.99730416  1.0

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