LiMg6Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021305 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Mo

MP-ID

mp-1021305

Elements

Sites

Density

2.5599

g/cm³

Volume

161.33

Å³

Cell a

6.0985

Cell b

6.0985

Cell c

4.3394

α Angle

90.00

β Angle

90.00

γ Angle

91.51

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
14.53	6.0964	74.0	(1,0,0)
20.33	4.3687	4.6	(1,-1,0)
20.47	4.3394	4.3	(0,0,1)
20.88	4.2551	4.1	(1,1,0)
25.19	3.5353	28.1	(1,0,1)
29.00	3.0787	3.4	(1,-1,1)
29.30	3.0482	3.8	(2,0,0)
29.40	3.0382	3.5	(1,1,1)
32.49	2.7556	6.0	(2,-1,0)
33.20	2.6981	8.3	(2,1,0)
36.01	2.4943	100.0	(2,0,1)
38.71	2.3262	14.8	(2,-1,1)
39.32	2.2913	10.3	(2,1,1)
41.33	2.1844	16.2	(2,-2,0)
41.63	2.1697	16.7	(0,0,2)
42.49	2.1276	15.6	(2,2,0)
44.31	2.0441	8.5	(1,0,2)
44.59	2.0321	1.9	(3,0,0)
46.55	1.9511	1.2	(2,-2,1)
46.75	1.9432	1.0	(1,-1,2)
49.53	1.8403	8.2	(3,0,1)
51.53	1.7736	1.7	(3,-1,1)
51.71	1.7676	1.5	(2,0,2)
52.27	1.7503	1.3	(3,1,1)

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Energy Properties

Formation Energy/atom

0.16747

eV/atom

Energy/atom

-2.64971

eV/atom

Energy above Hull

0.1922

eV/atom

Uncorrected Energy

-2.6497

eV/atom

Volume/atom

20.17

Å³

c/a Ratio

0.7115

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

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

3.2480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3158

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.701

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxfqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021305

Reference Citation

The crystal structure and related material properties of LiMg6Mo were obtained from the Materials Project database (MP-ID: mp-1021305, 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

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Raw CIF Data

# generated using pymatgen
data_LiMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09851512
_cell_length_b   6.09851512
_cell_length_c   4.33937200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.50901490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Mo
_chemical_formula_sum   'Li1 Mg6 Mo1'
_cell_volume   161.33346101
_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  0.63150800  0.36849200  0.00000000  1.0
  Mg  Mg1  1  0.62259300  0.87171500  0.00000000  1.0
  Mg  Mg2  1  0.12828500  0.37740700  0.00000000  1.0
  Mg  Mg3  1  0.88048800  0.63255900  0.50000000  1.0
  Mg  Mg4  1  0.36744100  0.11951200  0.50000000  1.0
  Mg  Mg5  1  0.89297200  0.10702800  0.50000000  1.0
  Mg  Mg6  1  0.35408200  0.64591800  0.50000000  1.0
  Mo  Mo7  1  0.12263500  0.87736500  0.00000000  1.0

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