La2Ni2I

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070264 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

La2Ni2I

MP-ID

mp-1070264

Elements

Sites

Density

6.6501

g/cm³

Volume

130.37

Å³

Cell a

4.1222

Cell b

4.1222

Cell c

8.8589

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
9.98	8.8589	16.4	(0,0,0,1)
24.94	3.5700	11.0	(1,-1,0,0)
24.94	3.5700	21.9	(1,0,-1,0)
26.93	3.3112	9.1	(1,-1,0,1)
26.93	3.3112	18.3	(1,0,-1,1)
30.27	2.9530	7.3	(0,0,0,3)
32.20	2.7796	50.0	(1,-1,0,2)
32.20	2.7796	100.0	(1,0,-1,2)
39.61	2.2754	30.1	(1,0,-1,3)
40.74	2.2147	13.7	(0,0,0,4)
43.93	2.0611	40.8	(2,-1,-1,0)
43.93	2.0611	20.4	(1,1,-2,0)
45.17	2.0075	1.6	(2,-1,-1,1)
48.36	1.8820	3.9	(1,0,-1,4)
51.18	1.7850	1.6	(2,-2,0,0)
51.18	1.7850	3.1	(2,0,-2,0)
51.58	1.7718	3.3	(0,0,0,5)
52.28	1.7498	1.5	(2,-2,0,1)
52.28	1.7498	2.9	(2,0,-2,1)
54.28	1.6901	5.9	(2,-1,-1,3)
54.28	1.6901	2.9	(1,1,-2,3)
55.50	1.6556	10.4	(2,-2,0,2)
55.50	1.6556	20.8	(2,0,-2,2)
58.12	1.5871	15.6	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.80697

eV/atom

Energy/atom

-5.39823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3857

eV/atom

Volume/atom

26.07

Å³

c/a Ratio

2.1491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.013%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5871

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

La-rich Multi-Component

Matrix Element

La · 0.400

Related Tasks

Related computation task IDs (5)

aaacixom aaadreom aaaelzww aaaeuizm aaafbvsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070264

Reference Citation

The crystal structure and related material properties of La2Ni2I were obtained from the Materials Project database (MP-ID: mp-1070264, 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_La2Ni2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12222436
_cell_length_b   4.12222436
_cell_length_c   8.85892001
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ni2I
_chemical_formula_sum   'La2 Ni2 I1'
_cell_volume   130.36908214
_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
  La  La0  1  0.00000000  -0.00000000  0.20769344  1.0
  La  La1  1  -0.00000000  -0.00000000  0.79230656  1.0
  Ni  Ni2  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni3  1  0.66666700  0.33333300  0.00000000  1.0
  I  I4  1  0.66666700  0.33333300  0.50000000  1.0

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