DyMgPaNi2

High-Entropy Materials HEA

MP-ID: mp-3249142 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

DyMgPaNi2

MP-ID

mp-3249142

Elements

Sites

Density

9.1193

g/cm³

Volume

194.92

Å³

Cell a

7.4740

Cell b

7.4740

Cell c

3.4955

α Angle

90.00

β Angle

90.00

γ Angle

93.38

Space Group

Cmmm

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
11.86	7.4610	5.9	(1,0,0)
16.30	5.4385	41.7	(1,-1,0)
17.30	5.1267	4.6	(1,1,0)
23.85	3.7305	31.3	(2,0,0)
25.48	3.4955	20.8	(0,0,1)
26.07	3.4182	27.5	(2,-1,0)
27.35	3.2606	26.1	(2,1,0)
30.40	2.9405	4.9	(1,-1,1)
32.94	2.7192	6.5	(2,-2,0)
35.00	2.5634	1.6	(2,2,0)
35.18	2.5507	34.8	(2,0,1)
36.78	2.4439	76.4	(2,-1,1)
37.44	2.4022	27.4	(3,-1,0)
37.73	2.3843	100.0	(2,1,1)
38.84	2.3187	17.8	(3,1,0)
42.10	2.1463	3.2	(2,-2,1)
42.48	2.1280	1.0	(3,-2,0)
44.72	2.0264	2.8	(3,0,1)
44.98	2.0152	2.5	(3,2,0)
45.83	1.9798	3.3	(3,-1,1)
47.03	1.9322	3.3	(3,1,1)
48.83	1.8652	10.4	(4,0,0)
49.68	1.8352	12.9	(4,-1,0)
50.19	1.8177	4.0	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.34305

eV/atom

Energy/atom

-27.73716

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7372

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

0.4677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

2.7343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2920

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249142

Reference Citation

The crystal structure and related material properties of DyMgPaNi2 were obtained from the Materials Project database (MP-ID: mp-3249142, 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_DyMgPaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47397117
_cell_length_b   7.47397117
_cell_length_c   3.49549968
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.38044414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyMgPaNi2
_chemical_formula_sum   'Dy2 Mg2 Pa2 Ni4'
_cell_volume   194.91971967
_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  0.16722966  0.33277034  0.50000000  1.0
  Dy  Dy1  1  0.83277034  0.66722966  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.00000000  1.0
  Pa  Pa4  1  0.66977961  0.16977961  0.50000000  1.0
  Pa  Pa5  1  0.33022039  0.83022039  0.50000000  1.0
  Ni  Ni6  1  0.14178473  0.64178473  0.00000000  1.0
  Ni  Ni7  1  0.85821527  0.35821527  0.00000000  1.0
  Ni  Ni8  1  0.61589233  0.88410767  0.00000000  1.0
  Ni  Ni9  1  0.38410767  0.11589233  0.00000000  1.0

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