LiMg14Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027718 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Co

MP-ID

mp-1027718

Elements

Sites

Density

1.9903

g/cm³

Volume

338.85

Å³

Cell a

6.3383

Cell b

6.3383

Cell c

9.7393

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
9.08	9.7393	23.7	(0,0,0,1)
16.15	5.4891	2.8	(1,0,-1,0)
18.55	4.7819	24.5	(1,0,-1,1)
29.64	3.0136	2.0	(2,-1,-1,1)
29.64	3.0136	4.0	(1,1,-2,1)
32.03	2.7943	4.4	(1,0,-1,3)
32.63	2.7446	37.7	(2,0,-2,0)
33.94	2.6417	2.8	(2,0,-2,1)
33.94	2.6417	1.4	(0,2,-2,1)
36.92	2.4348	34.8	(0,0,0,4)
37.62	2.3910	100.0	(2,0,-2,2)
37.62	2.3910	50.0	(0,2,-2,2)
39.75	2.2678	1.5	(2,-1,-1,3)
39.75	2.2678	3.1	(1,1,-2,3)
43.16	2.0959	3.9	(2,0,-2,3)
44.66	2.0292	1.5	(3,-1,-2,1)
44.66	2.0292	3.0	(2,1,-3,1)
47.64	1.9087	1.3	(3,-1,-2,2)
49.66	1.8357	2.5	(1,0,-1,5)
50.08	1.8214	21.0	(2,0,-2,4)
50.77	1.7983	1.2	(3,0,-3,1)
52.33	1.7482	2.4	(3,-1,-2,3)
58.22	1.5846	26.1	(4,-2,-2,0)
61.66	1.5042	1.6	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

0.08613

eV/atom

Energy/atom

-4.53832

eV/atom

Energy above Hull

0.0966

eV/atom

Uncorrected Energy

-1.9003

eV/atom

Volume/atom

21.18

Å³

c/a Ratio

1.5366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

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

HEA

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

0.5290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1640

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.893

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.798

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027718

Reference Citation

The crystal structure and related material properties of LiMg14Co were obtained from the Materials Project database (MP-ID: mp-1027718, 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_LiMg14Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33831293
_cell_length_b   6.33831243
_cell_length_c   9.73932597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Co
_chemical_formula_sum   'Li1 Mg14 Co1'
_cell_volume   338.84949377
_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  0.16425554  0.83212727  0.12500000  1.0
  Mg  Mg2  1  0.17043953  0.83521927  0.62500000  1.0
  Mg  Mg3  1  0.66787273  0.33574446  0.12500000  1.0
  Mg  Mg4  1  0.66478073  0.32956047  0.62500000  1.0
  Mg  Mg5  1  0.66787273  0.83212727  0.12500000  1.0
  Mg  Mg6  1  0.66478073  0.83521927  0.62500000  1.0
  Mg  Mg7  1  0.32580061  0.17419939  0.36493288  1.0
  Mg  Mg8  1  0.32580061  0.17419939  0.88506712  1.0
  Mg  Mg9  1  0.32580061  0.65160222  0.36493288  1.0
  Mg  Mg10  1  0.32580061  0.65160222  0.88506712  1.0
  Mg  Mg11  1  0.84839778  0.17419939  0.36493288  1.0
  Mg  Mg12  1  0.84839778  0.17419939  0.88506712  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37860361  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87139639  1.0
  Co  Co15  1  0.16666700  0.33333300  0.12500000  1.0

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