LiHo(NiPt)2

High-Entropy Materials HEA

MP-ID: mp-3249601 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LiHo(NiPt)2

MP-ID

mp-3249601

Elements

Sites

Density

12.2335

g/cm³

Volume

92.22

Å³

Cell a

5.0630

Cell b

5.0630

Cell c

5.3376

α Angle

58.19

β Angle

58.19

γ Angle

57.52

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
20.83	4.2649	11.3	(0,0,1)
22.14	4.0158	74.4	(1,0,0)
24.74	3.5984	18.1	(1,0,1)
25.11	3.5465	28.9	(1,1,0)
33.58	2.6688	1.1	(1,1,2)
35.54	2.5259	15.3	(1,0,-1)
36.90	2.4359	21.7	(1,-1,0)
40.59	2.2227	100.0	(1,0,2)
41.79	2.1617	12.9	(1,1,-1)
42.39	2.1325	48.8	(0,0,2)
42.50	2.1271	44.3	(2,1,0)
42.75	2.1152	23.9	(1,-1,1)
45.16	2.0079	19.9	(2,0,0)
45.16	2.0079	19.9	(0,2,0)
50.74	1.7992	5.9	(0,2,2)
50.74	1.7992	5.9	(2,0,2)
51.54	1.7732	5.6	(2,2,0)
53.07	1.7257	1.3	(1,1,3)
54.94	1.6712	1.6	(2,1,3)
55.22	1.6634	12.6	(1,0,-2)
56.95	1.6169	1.1	(2,0,-1)
56.95	1.6169	1.1	(1,3,1)
57.43	1.6045	6.4	(1,-1,-2)
57.43	1.6045	6.4	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.72995

eV/atom

Energy/atom

-27.76444

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7644

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

1.0542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0130

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

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

0.7230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.367%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4958

smaller = more stable mixing

VEC

8.667

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)

aaahcxcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249601

Reference Citation

The crystal structure and related material properties of LiHo(NiPt)2 were obtained from the Materials Project database (MP-ID: mp-3249601, 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_LiHo(NiPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06298883
_cell_length_b   5.06298856
_cell_length_c   5.33760528
_cell_angle_alpha   58.18892796
_cell_angle_beta   58.18892991
_cell_angle_gamma   57.51816410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo(NiPt)2
_chemical_formula_sum   'Li1 Ho1 Ni2 Pt2'
_cell_volume   92.22344704
_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  0.01080631  0.01080631  0.98919369  1.0
  Ho  Ho1  1  0.24980478  0.24980478  0.25019522  1.0
  Ni  Ni2  1  0.62049690  0.12222860  0.62863775  1.0
  Ni  Ni3  1  0.12222860  0.62049690  0.62863775  1.0
  Pt  Pt4  1  0.62333171  0.62333171  0.62883053  1.0
  Pt  Pt5  1  0.62333171  0.62333171  0.12450606  1.0

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