NdDy(Ni4Pt)2

高熵材料 HEA

MP-ID: mp-3293715 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

NdDy(Ni4Pt)2

MP-ID

mp-3293715

Elements

Sites

Density

11.2462

g/cm³

Volume

172.23

Å³

Cell a

3.9816

Cell b

5.0991

Cell c

8.5028

α Angle

93.89

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
10.43	8.4833	1.8	(0,0,1)
19.73	4.4995	23.5	(0,1,-1)
20.94	4.2416	11.9	(0,0,2)
20.96	4.2381	11.6	(0,1,1)
22.33	3.9816	1.7	(1,0,0)
30.80	2.9030	89.0	(1,0,2)
30.81	2.9019	89.6	(1,1,1)
35.25	2.5460	2.8	(0,1,-3)
35.28	2.5437	2.8	(0,2,0)
37.42	2.4034	37.2	(0,1,3)
40.08	2.2498	55.3	(0,2,-2)
42.13	2.1449	100.0	(1,1,-3)
42.16	2.1436	99.7	(1,2,0)
42.63	2.1208	33.2	(0,0,4)
42.67	2.1191	32.8	(0,2,2)
44.01	2.0576	19.4	(1,1,3)
45.57	1.9908	66.2	(2,0,0)
46.36	1.9587	11.8	(1,2,-2)
48.64	1.8718	18.9	(1,0,4)
48.68	1.8706	19.1	(1,2,2)
50.11	1.8206	4.9	(2,1,-1)
50.65	1.8022	2.3	(2,0,2)
50.66	1.8019	2.3	(2,1,1)
54.42	1.6861	2.4	(0,2,-4)

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Energy Properties

Formation Energy/atom

-0.46816

eV/atom

Energy/atom

-22.15391

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1539

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

2.1355

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7392

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.1585

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.165%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3291

smaller = more stable mixing

VEC

9.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293715

Reference Citation

The crystal structure and related material properties of NdDy(Ni4Pt)2 were obtained from the Materials Project database (MP-ID: mp-3293715, 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_NdDy(Ni4Pt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98158283
_cell_length_b   5.09908134
_cell_length_c   8.50282232
_cell_angle_alpha   93.88537767
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdDy(Ni4Pt)2
_chemical_formula_sum   'Nd1 Dy1 Ni8 Pt2'
_cell_volume   172.23105802
_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
  Nd  Nd0  1  0.00000000  0.50000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.00000000  0.97456313  0.33745599  1.0
  Ni  Ni3  1  0.00000000  0.47662480  0.84448227  1.0
  Ni  Ni4  1  0.00000000  0.52337520  0.15551773  1.0
  Ni  Ni5  1  0.00000000  0.02543687  0.66254401  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni8  1  0.50000000  0.74919319  0.24773704  1.0
  Ni  Ni9  1  0.50000000  0.25080681  0.75226296  1.0
  Pt  Pt10  1  0.50000000  0.24468520  0.24505860  1.0
  Pt  Pt11  1  0.50000000  0.75531480  0.75494140  1.0

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