LiMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026794 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Mo

MP-ID

mp-1026794

Elements

Sites

Density

2.1479

g/cm³

Volume

342.60

Å³

Cell a

6.3199

Cell b

6.3199

Cell c

9.9048

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

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
8.93	9.9048	45.5	(0,0,0,1)
16.19	5.4732	12.8	(1,0,-1,0)
17.91	4.9524	2.7	(0,0,0,2)
18.52	4.7905	50.2	(1,0,-1,1)
24.24	3.6722	6.0	(1,0,-1,2)
27.01	3.3016	2.2	(0,0,0,3)
28.24	3.1599	2.7	(2,-1,-1,0)
29.68	3.0104	14.7	(2,-1,-1,1)
31.65	2.8271	12.0	(1,0,-1,3)
32.72	2.7366	12.7	(2,-2,0,0)
32.72	2.7366	25.4	(2,0,-2,0)
33.64	2.6639	1.1	(2,-1,-1,2)
33.64	2.6639	2.2	(1,1,-2,2)
33.99	2.6378	10.0	(2,0,-2,1)
36.28	2.4762	36.5	(0,0,0,4)
37.55	2.3952	100.0	(2,0,-2,2)
37.55	2.3952	50.0	(0,2,-2,2)
39.47	2.2829	7.8	(2,-1,-1,3)
39.96	2.2561	2.6	(1,0,-1,4)
42.93	2.1069	6.6	(2,0,-2,3)
44.76	2.0250	9.7	(3,-1,-2,1)
45.81	1.9810	1.3	(0,0,0,5)
46.60	1.9491	1.4	(2,-1,-1,4)
47.64	1.9088	1.3	(3,-1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.12711

eV/atom

Energy/atom

-2.09671

eV/atom

Energy above Hull

0.1395

eV/atom

Uncorrected Energy

-2.0967

eV/atom

Volume/atom

21.41

Å³

c/a Ratio

1.5673

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3525

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

4.3814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.362%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2256

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.894

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.770

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026794

Reference Citation

The crystal structure and related material properties of LiMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026794, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31985131
_cell_length_b   6.31985081
_cell_length_c   9.90481972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Mo
_chemical_formula_sum   'Li1 Mg14 Mo1'
_cell_volume   342.60277935
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.16846519  0.83423210  0.12500000  1.0
  Mg  Mg2  1  0.16809832  0.83404866  0.62500000  1.0
  Mg  Mg3  1  0.66576790  0.33153481  0.12500000  1.0
  Mg  Mg4  1  0.66595134  0.33190168  0.62500000  1.0
  Mg  Mg5  1  0.66576790  0.83423210  0.12500000  1.0
  Mg  Mg6  1  0.66595134  0.83404866  0.62500000  1.0
  Mg  Mg7  1  0.32756910  0.17243090  0.38083518  1.0
  Mg  Mg8  1  0.32756910  0.17243090  0.86916482  1.0
  Mg  Mg9  1  0.32756910  0.65513919  0.38083518  1.0
  Mg  Mg10  1  0.32756910  0.65513919  0.86916482  1.0
  Mg  Mg11  1  0.84486081  0.17243090  0.38083518  1.0
  Mg  Mg12  1  0.84486081  0.17243090  0.86916482  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37499813  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87500187  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link