LiHo12InNi4

High-Entropy Materials HEA

MP-ID: mp-3296675 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

LiHo12InNi4

MP-ID

mp-3296675

Elements

Sites

Density

8.8729

g/cm³

Volume

437.12

Å³

Cell a

8.2865

Cell b

8.2865

Cell c

8.2865

α Angle

111.87

β Angle

109.86

γ Angle

106.72

Space Group

Immm

Point Group

mmm

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
12.91	6.8595	3.0	(0,1,-1)
13.08	6.7686	1.1	(1,0,-1)
13.32	6.6471	11.9	(1,-1,0)
17.94	4.9450	1.0	(1,1,-1)
22.41	3.9675	1.5	(1,1,-2)
22.84	3.8942	2.1	(1,-2,1)
25.98	3.4298	2.5	(0,2,-2)
25.98	3.4298	2.5	(2,0,0)
26.33	3.3843	26.8	(2,0,-2)
26.82	3.3235	6.3	(2,-2,0)
26.82	3.3235	6.3	(0,0,2)
28.66	3.1153	16.0	(1,2,-2)
28.74	3.1066	20.9	(2,1,-2)
29.56	3.0222	43.3	(1,-2,2)
29.75	3.0033	12.3	(2,-2,1)
30.26	2.9532	3.9	(2,-1,-2)
30.37	2.9429	40.3	(2,-2,-1)
32.46	2.7584	33.3	(1,1,-3)
32.46	2.7584	100.0	(3,-1,-1)
34.68	2.5867	63.9	(2,1,-3)
34.68	2.5867	21.3	(1,2,0)
34.95	2.5670	40.3	(0,2,-3)
34.95	2.5670	40.3	(3,-1,0)
35.44	2.5327	38.4	(2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.31620

eV/atom

Energy/atom

-26.28666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2867

eV/atom

Volume/atom

24.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0314

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

6.5371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3080

smaller = more stable mixing

VEC

9.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.871

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296675

Reference Citation

The crystal structure and related material properties of LiHo12InNi4 were obtained from the Materials Project database (MP-ID: mp-3296675, 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_LiHo12InNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28647638
_cell_length_b   8.28647694
_cell_length_c   8.28647704
_cell_angle_alpha   111.86835658
_cell_angle_beta   109.86283443
_cell_angle_gamma   106.72361290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo12InNi4
_chemical_formula_sum   'Li1 Ho12 In1 Ni4'
_cell_volume   437.12190729
_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  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.42226906  0.22445071  0.19781735  1.0
  Ho  Ho2  1  0.57773094  0.77554929  0.80218265  1.0
  Ho  Ho3  1  0.02663236  0.22445071  0.80218265  1.0
  Ho  Ho4  1  0.97336764  0.77554929  0.19781735  1.0
  Ho  Ho5  1  0.18358904  0.29607430  0.47966333  1.0
  Ho  Ho6  1  0.81641096  0.70392570  0.52033667  1.0
  Ho  Ho7  1  0.18358904  0.70392570  0.88751574  1.0
  Ho  Ho8  1  0.81641096  0.29607430  0.11248426  1.0
  Ho  Ho9  1  0.32291204  0.62906207  0.30614803  1.0
  Ho  Ho10  1  0.67708796  0.37093793  0.69385197  1.0
  Ho  Ho11  1  0.32291204  0.01676401  0.69385197  1.0
  Ho  Ho12  1  0.67708796  0.98323599  0.30614803  1.0
  In  In13  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni14  1  0.35419208  1.00000000  0.35419208  1.0
  Ni  Ni15  1  0.64580792  0.00000000  0.64580792  1.0
  Ni  Ni16  1  0.12447464  0.62447464  0.50000000  1.0
  Ni  Ni17  1  0.87552536  0.37552536  0.50000000  1.0

Get direct link