Nd19Dy(IrPt2)4

High-Entropy Materials HEA

MP-ID: mp-3292746 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Nd19Dy(IrPt2)4

MP-ID

mp-3292746

Elements

Sites

Density

10.3333

g/cm³

Volume

840.88

Å³

Cell a

11.3645

Cell b

11.3645

Cell c

6.5108

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
11.01	8.0359	4.6	(1,1,0)
15.60	5.6822	7.5	(2,0,0)
22.12	4.0180	10.8	(2,2,0)
22.19	4.0063	48.7	(2,1,1)
24.77	3.5938	2.1	(3,1,0)
27.40	3.2554	4.7	(0,0,2)
28.37	3.1463	63.2	(3,1,1)
28.52	3.1295	8.2	(1,0,2)
31.54	2.8370	69.9	(3,2,1)
31.68	2.8247	28.1	(2,0,2)
32.67	2.7413	77.6	(2,1,2)
33.45	2.6786	10.1	(3,3,0)
35.32	2.5412	100.0	(4,2,0)
35.36	2.5382	96.6	(4,1,1)
35.49	2.5294	3.6	(2,2,2)
36.39	2.4690	42.3	(3,0,2)
37.27	2.4127	49.9	(3,1,2)
38.01	2.3673	25.8	(4,2,1)
39.81	2.2645	23.2	(3,2,2)
40.47	2.2288	6.2	(5,1,0)
42.11	2.1459	6.0	(4,3,1)
42.22	2.1406	32.2	(4,0,2)
43.00	2.1036	5.0	(4,1,2)
43.77	2.0684	7.0	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.93253

eV/atom

Energy/atom

-38.81576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.8158

eV/atom

Volume/atom

26.28

Å³

c/a Ratio

0.5729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0243

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5163

J/mol·K

Ω Parameter

0.2749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5377

smaller = more stable mixing

VEC

5.719

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.893

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7389

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292746

Reference Citation

The crystal structure and related material properties of Nd19Dy(IrPt2)4 were obtained from the Materials Project database (MP-ID: mp-3292746, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd19Dy(IrPt2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.36447288
_cell_length_b   11.36447288
_cell_length_c   6.51078252
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd19Dy(IrPt2)4
_chemical_formula_sum   'Nd19 Dy1 Ir4 Pt8'
_cell_volume   840.87566110
_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  0.29552675  0.08910178  0.37612847  1.0
  Nd  Nd1  1  0.29580689  0.91096599  0.87601362  1.0
  Nd  Nd2  1  0.70419311  0.08903401  0.87601362  1.0
  Nd  Nd3  1  0.70447325  0.91089822  0.37612847  1.0
  Nd  Nd4  1  0.58873045  0.79411234  0.87664693  1.0
  Nd  Nd5  1  0.58882203  0.20610021  0.37782227  1.0
  Nd  Nd6  1  0.41117797  0.79389979  0.37782227  1.0
  Nd  Nd7  1  0.41126955  0.20588766  0.87664693  1.0
  Nd  Nd8  1  0.20610021  0.41117797  0.62217773  1.0
  Nd  Nd9  1  0.20588766  0.58873045  0.12335307  1.0
  Nd  Nd10  1  0.79411234  0.41126955  0.12335307  1.0
  Nd  Nd11  1  0.79389979  0.58882203  0.62217773  1.0
  Nd  Nd12  1  0.91096599  0.70419311  0.12398638  1.0
  Nd  Nd13  1  0.91089822  0.29552675  0.62387153  1.0
  Nd  Nd14  1  0.08910178  0.70447325  0.62387153  1.0
  Nd  Nd15  1  0.08903401  0.29580689  0.12398638  1.0
  Nd  Nd16  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd17  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd18  1  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.11605552  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.61673464  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.88394448  1.0
  Ir  Ir23  1  0.00000000  0.50000000  0.38326536  1.0
  Pt  Pt24  1  0.84649231  0.15396529  0.24951644  1.0
  Pt  Pt25  1  0.84603471  0.84649231  0.75048356  1.0
  Pt  Pt26  1  0.15396529  0.15350769  0.75048356  1.0
  Pt  Pt27  1  0.15350769  0.84603471  0.24951644  1.0
  Pt  Pt28  1  0.65158664  0.35068409  0.74439029  1.0
  Pt  Pt29  1  0.64931591  0.65158664  0.25560971  1.0
  Pt  Pt30  1  0.35068409  0.34841336  0.25560971  1.0
  Pt  Pt31  1  0.34841336  0.64931591  0.74439029  1.0

Get direct link