LiMgIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095638 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

LiMgIr

MP-ID

mp-1095638

Elements

Sites

Density

6.6549

g/cm³

Volume

223.03

Å³

Cell a

6.0644

Cell b

6.0644

Cell c

6.0644

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
25.44	3.5013	100.0	(1,1,1)
29.46	3.0322	35.9	(2,0,0)
33.03	2.7121	1.2	(2,1,0)
42.15	2.1441	53.5	(2,2,0)
49.87	1.8285	48.9	(3,1,1)
52.25	1.7507	10.0	(2,2,2)
61.13	1.5161	8.9	(4,0,0)
67.30	1.3913	19.9	(3,3,1)
69.29	1.3561	13.0	(4,2,0)
77.04	1.2379	18.0	(4,2,2)
82.68	1.1671	15.2	(3,3,3)

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Energy Properties

Formation Energy/atom

0.23964

eV/atom

Energy/atom

-3.88631

eV/atom

Energy above Hull

0.5548

eV/atom

Uncorrected Energy

-3.8863

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

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

Li · 0.333

Element Family

Alkali-AlkEarth

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

0.2345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5153

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.426

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Related Tasks

Related computation task IDs (2)

aaadcuco aaadstza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095638

Reference Citation

The crystal structure and related material properties of LiMgIr were obtained from the Materials Project database (MP-ID: mp-1095638, 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_LiMgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06443800
_cell_length_b   6.06443800
_cell_length_c   6.06443800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgIr
_chemical_formula_sum   'Li4 Mg4 Ir4'
_cell_volume   223.03431217
_cell_formula_units_Z   4
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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir8  1  0.25552100  0.25552100  0.74447900  1.0
  Ir  Ir9  1  0.25552100  0.74447900  0.25552100  1.0
  Ir  Ir10  1  0.74447900  0.25552100  0.25552100  1.0
  Ir  Ir11  1  0.74447900  0.74447900  0.74447900  1.0

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