LiMg14Cd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026799 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Cd

MP-ID

mp-1026799

Elements

Sites

Density

2.1205

g/cm³

Volume

359.93

Å³

Cell a

6.3504

Cell b

6.3504

Cell c

10.3059

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
8.58	10.3059	34.7	(0,0,0,1)
16.12	5.4996	10.4	(1,0,-1,0)
17.21	5.1530	2.9	(0,0,0,2)
18.28	4.8520	27.3	(1,0,-1,1)
18.28	4.8520	13.7	(0,1,-1,1)
23.66	3.7603	8.3	(1,0,-1,2)
25.94	3.4353	3.0	(0,0,0,3)
28.10	3.1752	2.8	(2,-1,-1,0)
29.44	3.0344	12.8	(2,-1,-1,1)
30.69	2.9136	11.4	(1,0,-1,3)
32.56	2.7498	16.8	(2,0,-2,0)
32.56	2.7498	8.4	(0,2,-2,0)
33.14	2.7032	3.6	(2,-1,-1,2)
33.74	2.6568	6.0	(2,0,-2,1)
33.74	2.6568	3.0	(0,2,-2,1)
34.82	2.5765	26.3	(0,0,0,4)
37.06	2.4260	100.0	(2,0,-2,2)
38.59	2.3331	2.5	(1,0,-1,4)
38.61	2.3317	6.3	(2,-1,-1,3)
42.09	2.1468	3.2	(2,0,-2,3)
42.09	2.1468	1.6	(0,2,-2,3)
43.54	2.0786	1.1	(2,1,-3,0)
44.46	2.0376	8.2	(3,-1,-2,1)
45.33	2.0007	1.5	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.00611

eV/atom

Energy/atom

-1.59986

eV/atom

Energy above Hull

0.0402

eV/atom

Uncorrected Energy

-1.5999

eV/atom

Volume/atom

22.50

Å³

c/a Ratio

1.6229

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

0.8132

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1258

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.137

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.796

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026799

Reference Citation

The crystal structure and related material properties of LiMg14Cd were obtained from the Materials Project database (MP-ID: mp-1026799, 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_LiMg14Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35035261
_cell_length_b   6.35035209
_cell_length_c   10.30592931
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Cd
_chemical_formula_sum   'Li1 Mg14 Cd1'
_cell_volume   359.92617021
_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  0.16667824  0.83333862  0.12500000  1.0
  Mg  Mg2  1  0.16561504  0.83280702  0.62500000  1.0
  Mg  Mg3  1  0.66666138  0.33332176  0.12500000  1.0
  Mg  Mg4  1  0.66719298  0.33438496  0.62500000  1.0
  Mg  Mg5  1  0.66666138  0.83333862  0.12500000  1.0
  Mg  Mg6  1  0.66719298  0.83280702  0.62500000  1.0
  Mg  Mg7  1  0.33257997  0.16742003  0.37529444  1.0
  Mg  Mg8  1  0.33257997  0.16742003  0.87470556  1.0
  Mg  Mg9  1  0.33257997  0.66516094  0.37529444  1.0
  Mg  Mg10  1  0.33257997  0.66516094  0.87470556  1.0
  Mg  Mg11  1  0.83483906  0.16742003  0.37529444  1.0
  Mg  Mg12  1  0.83483906  0.16742003  0.87470556  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37414987  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87585013  1.0
  Cd  Cd15  1  0.16666700  0.33333300  0.62500000  1.0

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