LiLaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021296 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiLaMg6

MP-ID

mp-1021296

Elements

Sites

Density

2.3923

g/cm³

Volume

404.92

Å³

Cell a

5.2031

Cell b

6.6557

Cell c

11.6926

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.15	5.8463	41.8	(0,0,2)
15.32	5.7842	54.1	(0,1,1)
17.04	5.2031	39.2	(1,0,0)
22.88	3.8867	25.1	(1,0,2)
22.99	3.8683	71.0	(1,1,1)
26.50	3.3633	27.7	(0,1,3)
26.79	3.3278	6.3	(0,2,0)
30.58	2.9231	17.1	(0,0,4)
30.92	2.8921	39.4	(0,2,2)
31.68	2.8246	16.2	(1,1,3)
31.92	2.8035	16.9	(1,2,0)
34.47	2.6016	35.1	(2,0,0)
35.22	2.5485	55.3	(1,0,4)
35.51	2.5279	100.0	(1,2,2)
37.85	2.3769	8.8	(2,0,2)
37.92	2.3726	11.9	(2,1,1)
40.90	2.2063	6.1	(0,1,5)
41.10	2.1962	8.0	(0,2,4)
41.43	2.1797	5.9	(0,3,1)
44.00	2.0578	14.1	(2,1,3)
44.19	2.0496	3.3	(2,2,0)
44.61	2.0312	10.6	(1,1,5)
44.79	2.0233	7.1	(1,2,4)
45.10	2.0104	10.1	(1,3,1)

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Energy Properties

Formation Energy/atom

0.04828

eV/atom

Energy/atom

-2.03019

eV/atom

Energy above Hull

0.1279

eV/atom

Uncorrected Energy

-2.0302

eV/atom

Volume/atom

25.31

Å³

c/a Ratio

2.2472

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.9123

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1207

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.021

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021296

Reference Citation

The crystal structure and related material properties of LiLaMg6 were obtained from the Materials Project database (MP-ID: mp-1021296, 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_LiLaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20312000
_cell_length_b   6.65568600
_cell_length_c   11.69255000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaMg6
_chemical_formula_sum   'Li2 La2 Mg12'
_cell_volume   404.91689942
_cell_formula_units_Z   2
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  0.50000000  0.34025400  1.0
  Li  Li1  1  0.00000000  0.00000000  0.84025400  1.0
  La  La2  1  0.50000000  0.50000000  0.16937600  1.0
  La  La3  1  0.50000000  0.00000000  0.66937600  1.0
  Mg  Mg4  1  0.00000000  0.24143600  0.07822500  1.0
  Mg  Mg5  1  0.00000000  0.75856400  0.07822500  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33237900  1.0
  Mg  Mg7  1  0.50000000  0.74281900  0.42023900  1.0
  Mg  Mg8  1  0.50000000  0.25718100  0.42023900  1.0
  Mg  Mg9  1  0.50000000  0.00000000  0.16106400  1.0
  Mg  Mg10  1  0.00000000  0.74143600  0.57822500  1.0
  Mg  Mg11  1  0.00000000  0.25856400  0.57822500  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83237900  1.0
  Mg  Mg13  1  0.50000000  0.24281900  0.92023900  1.0
  Mg  Mg14  1  0.50000000  0.75718100  0.92023900  1.0
  Mg  Mg15  1  0.50000000  0.50000000  0.66106400  1.0

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