LiDy(NiPt)2

High-Entropy Materials HEA

MP-ID: mp-3250035 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LiDy(NiPt)2

MP-ID

mp-3250035

Elements

Sites

Density

12.1037

g/cm³

Volume

92.88

Å³

Cell a

4.8865

Cell b

5.0742

Cell c

5.0742

α Angle

63.63

β Angle

61.22

γ Angle

61.22

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
20.78	4.2739	14.6	(0,1,0)
22.08	4.0264	100.0	(1,0,0)
24.68	3.6080	23.5	(1,1,0)
25.06	3.5530	38.1	(0,1,1)
33.50	2.6749	1.6	(0,1,-1)
35.46	2.5315	9.9	(1,0,-1)
35.46	2.5315	9.9	(1,-1,0)
36.79	2.4433	28.7	(2,1,1)
40.49	2.2280	66.1	(1,1,-1)
40.49	2.2280	66.1	(1,-1,1)
41.70	2.1658	8.4	(0,1,2)
41.70	2.1658	8.4	(0,2,1)
42.29	2.1370	32.5	(0,0,2)
42.29	2.1370	32.5	(0,2,0)
42.41	2.1314	58.6	(1,-1,-1)
42.62	2.1211	31.4	(2,1,0)
45.03	2.0132	52.9	(2,0,0)
50.60	1.8040	16.0	(2,2,0)
51.44	1.7765	7.6	(0,2,2)
54.80	1.6752	2.0	(1,2,-1)
55.09	1.6669	8.4	(1,0,-2)
55.09	1.6669	8.4	(1,-2,0)
56.81	1.6207	1.5	(2,0,-1)
56.81	1.6207	1.5	(2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.72746

eV/atom

Energy/atom

-27.61202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6120

eV/atom

Volume/atom

15.48

Å³

c/a Ratio

1.0384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8697

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.7190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.367%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4976

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.783

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250035

Reference Citation

The crystal structure and related material properties of LiDy(NiPt)2 were obtained from the Materials Project database (MP-ID: mp-3250035, 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_LiDy(NiPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88651655
_cell_length_b   5.07422344
_cell_length_c   5.07422499
_cell_angle_alpha   63.62543552
_cell_angle_beta   61.21634179
_cell_angle_gamma   61.21633200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiDy(NiPt)2
_chemical_formula_sum   'Li1 Dy1 Ni2 Pt2'
_cell_volume   92.87893364
_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
  Li  Li0  1  0.23920020  0.26079980  0.26079980  1.0
  Dy  Dy1  1  0.99995665  0.00004335  0.00004335  1.0
  Ni  Ni2  1  0.12793468  0.62128885  0.62128885  1.0
  Ni  Ni3  1  0.62948861  0.62128885  0.62128885  1.0
  Pt  Pt4  1  0.62671092  0.62113840  0.12543975  1.0
  Pt  Pt5  1  0.62671092  0.12543975  0.62113840  1.0

Get direct link