LaInNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078593 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LaInNi

MP-ID

mp-1078593

Elements

Sites

Density

7.7383

g/cm³

Volume

201.12

Å³

Cell a

7.5279

Cell b

7.5279

Cell c

4.0980

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.58	6.5194	1.6	(1,0,-1,0)
23.64	3.7640	1.9	(2,-1,-1,0)
25.68	3.4695	7.5	(1,0,-1,1)
27.36	3.2597	5.4	(2,0,-2,0)
27.36	3.2597	2.7	(2,-2,0,0)
32.29	2.7721	100.0	(2,-1,-1,1)
35.18	2.5511	89.5	(2,0,-2,1)
36.46	2.4641	65.7	(3,-1,-2,0)
41.56	2.1731	11.2	(3,0,-3,0)
41.56	2.1731	5.6	(3,-3,0,0)
42.82	2.1118	11.9	(3,-1,-2,1)
42.82	2.1118	5.9	(3,-2,-1,1)
44.20	2.0490	26.3	(0,0,0,2)
48.36	1.8820	3.4	(4,-2,-2,0)
50.47	1.8082	11.1	(4,-1,-3,0)
52.77	1.7348	2.7	(2,0,-2,2)
53.59	1.7103	1.9	(4,-2,-2,1)
55.55	1.6543	26.4	(4,-1,-3,1)
56.46	1.6299	4.9	(4,0,-4,0)
58.59	1.5755	32.3	(3,-1,-2,2)
61.20	1.5145	2.9	(4,0,-4,1)
62.05	1.4957	2.0	(5,-2,-3,0)
62.28	1.4908	9.6	(3,0,-3,2)
65.62	1.4227	4.4	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.46605

eV/atom

Energy/atom

-4.95783

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9384

eV/atom

Volume/atom

22.35

Å³

c/a Ratio

0.5444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0231

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.025%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3552

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.099

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbrk aaadsoqz aaaelzvy aaaetzrt aaafxdbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078593

Reference Citation

The crystal structure and related material properties of LaInNi were obtained from the Materials Project database (MP-ID: mp-1078593, 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_LaInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52794336
_cell_length_b   7.52794336
_cell_length_c   4.09803751
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaInNi
_chemical_formula_sum   'La3 In3 Ni3'
_cell_volume   201.12185284
_cell_formula_units_Z   3
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
  La  La0  1  1.00000000  0.41724887  0.50000000  1.0
  La  La1  1  0.58275113  0.58275113  0.50000000  1.0
  La  La2  1  0.41724887  1.00000000  0.50000000  1.0
  In  In3  1  0.00000000  0.75974695  0.00000000  1.0
  In  In4  1  0.24025305  0.24025305  -0.00000000  1.0
  In  In5  1  0.75974695  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1.0

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