LiMg14Co

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027758 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg14Co

MP-ID

mp-1027758

Elements

Sites

Density

1.9803

g/cm³

Volume

340.57

Å³

Cell a

6.2920

Cell b

6.3886

Cell c

9.8341

α Angle

90.00

β Angle

90.00

γ Angle

120.51

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
8.99	9.8341	10.9	(0,0,1)
16.10	5.5041	25.2	(1,-1,0)
16.35	5.4208	2.2	(1,0,0)
18.47	4.8030	32.8	(1,-1,1)
18.69	4.7474	2.0	(1,0,1)
24.27	3.6669	12.1	(1,-1,2)
28.37	3.1455	2.6	(2,-1,0)
28.37	3.1455	2.6	(1,1,0)
29.82	2.9960	7.4	(2,-1,1)
31.77	2.8164	5.6	(1,-1,3)
32.54	2.7521	22.8	(2,-2,0)
32.54	2.7521	22.8	(0,2,0)
33.05	2.7104	27.2	(2,0,0)
33.83	2.6497	6.0	(2,-1,2)
36.55	2.4585	66.4	(0,0,4)
37.45	2.4015	100.0	(2,-2,2)
37.45	2.4015	100.0	(0,2,2)
37.90	2.3737	89.1	(2,0,2)
39.39	2.2877	1.1	(1,-2,3)
39.71	2.2696	6.4	(2,-1,3)
40.17	2.2448	4.5	(1,-1,4)
42.91	2.1077	3.4	(2,-2,3)
43.32	2.0889	1.2	(2,0,3)
44.32	2.0440	3.1	(2,-3,1)

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Energy Properties

Formation Energy/atom

0.08374

eV/atom

Energy/atom

-4.54071

eV/atom

Energy above Hull

0.0942

eV/atom

Uncorrected Energy

-1.9027

eV/atom

Volume/atom

21.29

Å³

c/a Ratio

1.5630

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

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

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.800

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027758

Reference Citation

The crystal structure and related material properties of LiMg14Co were obtained from the Materials Project database (MP-ID: mp-1027758, 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_LiMg14Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29198529
_cell_length_b   6.38863300
_cell_length_c   9.83406179
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.50943899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Co
_chemical_formula_sum   'Li1 Mg14 Co1'
_cell_volume   340.57032856
_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  0.16533283  0.83266592  0.12500000  1.0
  Mg  Mg1  1  0.16982364  0.33491132  0.62500000  1.0
  Mg  Mg2  1  0.17285923  0.83642911  0.62500000  1.0
  Mg  Mg3  1  0.67760797  0.34216805  0.12500000  1.0
  Mg  Mg4  1  0.66529964  0.33000464  0.62500000  1.0
  Mg  Mg5  1  0.67760797  0.83543892  0.12500000  1.0
  Mg  Mg6  1  0.66529964  0.83529400  0.62500000  1.0
  Mg  Mg7  1  0.32048709  0.16917113  0.35540407  1.0
  Mg  Mg8  1  0.32048709  0.16917113  0.89459593  1.0
  Mg  Mg9  1  0.32048709  0.65131697  0.35540407  1.0
  Mg  Mg10  1  0.32048709  0.65131697  0.89459593  1.0
  Mg  Mg11  1  0.84486595  0.17243347  0.36160491  1.0
  Mg  Mg12  1  0.84486595  0.17243347  0.88839509  1.0
  Mg  Mg13  1  0.83353227  0.66676664  0.37771506  1.0
  Mg  Mg14  1  0.83353227  0.66676664  0.87228494  1.0
  Co  Co15  1  0.16742427  0.33371163  0.12500000  1.0

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