LiMg14Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027823 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Cu

MP-ID

mp-1027823

Elements

Sites

Density

1.9829

g/cm³

Volume

343.97

Å³

Cell a

6.3329

Cell b

6.3329

Cell c

9.9035

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	9.9035	16.4	(0,0,0,1)
16.16	5.4845	2.1	(1,0,-1,0)
18.49	4.7979	18.2	(1,0,-1,1)
29.62	3.0160	5.1	(2,-1,-1,1)
31.63	2.8283	4.1	(1,0,-1,3)
32.66	2.7422	24.8	(2,0,-2,0)
33.92	2.6428	3.6	(2,0,-2,1)
36.28	2.4759	24.3	(0,0,0,4)
37.49	2.3989	100.0	(2,0,-2,2)
39.43	2.2852	1.1	(2,-1,-1,3)
39.43	2.2852	2.1	(1,1,-2,3)
42.87	2.1094	2.6	(2,0,-2,3)
44.66	2.0290	1.2	(3,-1,-2,1)
44.66	2.0290	2.4	(2,1,-3,1)
48.89	1.8629	1.7	(1,0,-1,5)
49.61	1.8377	14.5	(2,0,-2,4)
50.79	1.7978	1.1	(3,0,-3,1)
52.10	1.7555	1.3	(2,1,-3,3)
58.28	1.5832	17.3	(4,-2,-2,0)
66.07	1.4142	17.1	(2,0,-2,6)
68.42	1.3711	1.7	(4,0,-4,0)
70.62	1.3338	18.5	(4,-2,-2,4)
71.38	1.3214	13.5	(4,0,-4,2)
77.03	1.2379	2.3	(0,0,0,8)

Get direct link

Energy Properties

Formation Energy/atom

0.03406

eV/atom

Energy/atom

-4.44117

eV/atom

Energy above Hull

0.0609

eV/atom

Uncorrected Energy

-1.7646

eV/atom

Volume/atom

21.50

Å³

c/a Ratio

1.5638

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

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

1.9243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1682

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.844

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.822

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027823

Reference Citation

The crystal structure and related material properties of LiMg14Cu were obtained from the Materials Project database (MP-ID: mp-1027823, 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_LiMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33290380
_cell_length_b   6.33290330
_cell_length_c   9.90351655
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Cu
_chemical_formula_sum   'Li1 Mg14 Cu1'
_cell_volume   343.97414455
_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  0.62500000  1.0
  Mg  Mg1  1  0.16389251  0.83194575  0.12500000  1.0
  Mg  Mg2  1  0.16818649  0.83409274  0.62500000  1.0
  Mg  Mg3  1  0.66805425  0.33610749  0.12500000  1.0
  Mg  Mg4  1  0.66590726  0.33181351  0.62500000  1.0
  Mg  Mg5  1  0.66805425  0.83194575  0.12500000  1.0
  Mg  Mg6  1  0.66590726  0.83409274  0.62500000  1.0
  Mg  Mg7  1  0.32841417  0.17158583  0.36887535  1.0
  Mg  Mg8  1  0.32841417  0.17158583  0.88112465  1.0
  Mg  Mg9  1  0.32841417  0.65682933  0.36887535  1.0
  Mg  Mg10  1  0.32841417  0.65682933  0.88112465  1.0
  Mg  Mg11  1  0.84317067  0.17158583  0.36887535  1.0
  Mg  Mg12  1  0.84317067  0.17158583  0.88112465  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37662303  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87337697  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

Get direct link