LiMg14Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026784 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg14Sb

MP-ID

mp-1026784

Elements

Sites

Density

2.1337

g/cm³

Volume

364.97

Å³

Cell a

6.3570

Cell b

6.3570

Cell c

10.4285

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
8.48	10.4285	38.0	(0,0,0,1)
16.10	5.5054	7.7	(1,0,-1,0)
16.10	5.5054	3.9	(0,1,-1,0)
17.00	5.2142	3.5	(0,0,0,2)
18.22	4.8686	44.3	(1,0,-1,1)
23.50	3.7858	10.0	(1,0,-1,2)
25.63	3.4762	3.5	(0,0,0,3)
28.07	3.1785	3.2	(2,-1,-1,0)
29.38	3.0404	13.9	(2,-1,-1,1)
30.41	2.9393	12.8	(1,0,-1,3)
32.53	2.7527	25.2	(2,0,-2,0)
33.00	2.7140	4.2	(2,-1,-1,2)
33.67	2.6615	9.7	(2,0,-2,1)
34.40	2.6071	26.9	(0,0,0,4)
36.93	2.4343	100.0	(2,0,-2,2)
38.20	2.3563	2.8	(1,0,-1,4)
38.37	2.3457	6.6	(2,-1,-1,3)
41.86	2.1580	3.4	(2,0,-2,3)
41.86	2.1580	1.7	(0,2,-2,3)
43.49	2.0808	2.0	(3,-1,-2,0)
44.39	2.0406	5.9	(3,-1,-2,1)
44.39	2.0406	2.9	(1,2,-3,1)
44.97	2.0158	1.8	(2,-1,-1,4)
46.56	1.9504	3.8	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.01532

eV/atom

Energy/atom

-1.81935

eV/atom

Energy above Hull

0.1002

eV/atom

Uncorrected Energy

-1.8074

eV/atom

Volume/atom

22.81

Å³

c/a Ratio

1.6405

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

0.5282

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.522%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2009

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.510

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)

aaacgkxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026784

Reference Citation

The crystal structure and related material properties of LiMg14Sb were obtained from the Materials Project database (MP-ID: mp-1026784, 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_LiMg14Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35703958
_cell_length_b   6.35703906
_cell_length_c   10.42847971
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Sb
_chemical_formula_sum   'Li1 Mg14 Sb1'
_cell_volume   364.97357013
_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  0.16791730  0.83395815  0.12500000  1.0
  Mg  Mg2  1  0.16531550  0.83265725  0.62500000  1.0
  Mg  Mg3  1  0.66604185  0.33208270  0.12500000  1.0
  Mg  Mg4  1  0.66734275  0.33468450  0.62500000  1.0
  Mg  Mg5  1  0.66604185  0.83395815  0.12500000  1.0
  Mg  Mg6  1  0.66734275  0.83265725  0.62500000  1.0
  Mg  Mg7  1  0.33368157  0.16631843  0.37389458  1.0
  Mg  Mg8  1  0.33368157  0.16631843  0.87610542  1.0
  Mg  Mg9  1  0.33368157  0.66736414  0.37389458  1.0
  Mg  Mg10  1  0.33368157  0.66736414  0.87610542  1.0
  Mg  Mg11  1  0.83263586  0.16631843  0.37389458  1.0
  Mg  Mg12  1  0.83263586  0.16631843  0.87610542  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37492991  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87507009  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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