NaDy(CuPt)2

High-Entropy Materials HEA

MP-ID: mp-3248499 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NaDy(CuPt)2

MP-ID

mp-3248499

Elements

Sites

Density

11.7040

g/cm³

Volume

99.70

Å³

Cell a

5.1954

Cell b

5.4976

Cell c

5.1954

α Angle

58.06

β Angle

57.39

γ Angle

58.06

Space Group

Imm2

Point Group

mm2

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
20.25	4.3850	5.2	(1,1,1)
20.25	4.3850	5.2	(0,1,0)
21.60	4.1137	86.2	(1,0,0)
24.09	3.6946	8.5	(0,1,1)
24.09	3.6946	8.5	(1,1,0)
24.49	3.6351	30.6	(1,0,1)
34.62	2.5912	6.0	(1,1,2)
34.62	2.5912	18.0	(1,-1,0)
36.00	2.4946	29.1	(1,0,-1)
39.43	2.2855	33.3	(1,2,2)
39.43	2.2855	100.0	(1,2,0)
40.69	2.2175	8.8	(2,1,2)
40.69	2.2175	8.8	(1,-1,1)
41.17	2.1925	33.1	(2,2,2)
41.17	2.1925	33.1	(0,2,0)
41.42	2.1798	30.3	(1,0,2)
41.42	2.1798	30.3	(2,0,1)
41.65	2.1683	17.3	(0,1,2)
41.65	2.1683	17.3	(1,1,-1)
44.02	2.0569	25.2	(0,0,2)
44.02	2.0569	25.2	(2,0,0)
49.33	1.8473	7.4	(0,2,2)
49.33	1.8473	7.4	(2,2,0)
50.19	1.8175	7.2	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.65643

eV/atom

Energy/atom

-27.35893

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3589

eV/atom

Volume/atom

16.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Cu · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.5833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5099

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.953

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248499

Reference Citation

The crystal structure and related material properties of NaDy(CuPt)2 were obtained from the Materials Project database (MP-ID: mp-3248499, 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_NaDy(CuPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19543886
_cell_length_b   5.49755359
_cell_length_c   5.19544034
_cell_angle_alpha   58.05701344
_cell_angle_beta   57.39086497
_cell_angle_gamma   58.05701827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDy(CuPt)2
_chemical_formula_sum   'Na1 Dy1 Cu2 Pt2'
_cell_volume   99.70451244
_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
  Na  Na0  1  0.99602431  0.00397569  0.99602431  1.0
  Dy  Dy1  1  0.74530657  0.75469343  0.74530657  1.0
  Cu  Cu2  1  0.37692497  0.37233107  0.87841289  1.0
  Cu  Cu3  1  0.87841289  0.37233107  0.37692497  1.0
  Pt  Pt4  1  0.37666563  0.37244638  0.37666563  1.0
  Pt  Pt5  1  0.37666563  0.87422236  0.37666563  1.0

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