LiMg14C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026782 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14C

MP-ID

mp-1026782

Elements

Sites

Density

1.7720

g/cm³

Volume

336.63

Å³

Cell a

6.2679

Cell b

6.2679

Cell c

9.8943

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 23)

2θ	d (Å)	I	hkl
8.94	9.8943	2.0	(0,0,0,1)
16.33	5.4281	2.8	(1,0,-1,0)
17.93	4.9472	1.1	(0,0,0,2)
24.34	3.6564	5.8	(1,0,-1,2)
28.48	3.1339	1.2	(2,-1,-1,0)
33.00	2.7141	16.9	(2,0,-2,0)
33.00	2.7141	8.5	(0,2,-2,0)
33.86	2.6474	1.2	(1,1,-2,2)
36.32	2.4736	24.2	(0,0,0,4)
37.81	2.3795	100.0	(2,0,-2,2)
44.14	2.0516	1.2	(2,1,-3,0)
49.88	1.8282	14.1	(2,0,-2,4)
58.44	1.5792	1.5	(3,-1,-2,4)
58.94	1.5670	16.9	(4,-2,-2,0)
66.33	1.4093	10.5	(2,0,-2,6)
66.33	1.4093	5.3	(0,2,-2,6)
69.23	1.3570	1.7	(4,0,-4,0)
71.24	1.3237	17.5	(4,-2,-2,4)
72.18	1.3087	8.7	(4,0,-4,2)
72.18	1.3087	4.3	(0,4,-4,2)
77.12	1.2368	2.0	(0,0,0,8)
80.78	1.1898	2.0	(4,0,-4,4)
86.47	1.1254	2.1	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.28675

eV/atom

Energy/atom

-4.13226

eV/atom

Energy above Hull

0.2992

eV/atom

Uncorrected Energy

-1.8279

eV/atom

Volume/atom

21.04

Å³

c/a Ratio

1.5786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.063

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

0.4385

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3157

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026782

Reference Citation

The crystal structure and related material properties of LiMg14C were obtained from the Materials Project database (MP-ID: mp-1026782, 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_LiMg14C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26786324
_cell_length_b   6.26786275
_cell_length_c   9.89433245
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14C
_chemical_formula_sum   'Li1 Mg14 C1'
_cell_volume   336.63255168
_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  0.17325214  0.83662557  0.12500000  1.0
  Mg  Mg2  1  0.15999236  0.82999568  0.62500000  1.0
  Mg  Mg3  1  0.66337443  0.32674786  0.12500000  1.0
  Mg  Mg4  1  0.67000432  0.34000764  0.62500000  1.0
  Mg  Mg5  1  0.66337443  0.83662557  0.12500000  1.0
  Mg  Mg6  1  0.67000432  0.82999568  0.62500000  1.0
  Mg  Mg7  1  0.32595173  0.17404827  0.38873043  1.0
  Mg  Mg8  1  0.32595173  0.17404827  0.86126957  1.0
  Mg  Mg9  1  0.32595173  0.65190446  0.38873043  1.0
  Mg  Mg10  1  0.32595173  0.65190446  0.86126957  1.0
  Mg  Mg11  1  0.84809554  0.17404827  0.38873043  1.0
  Mg  Mg12  1  0.84809554  0.17404827  0.86126957  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37048284  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87951716  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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