LiMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021316 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Nb

MP-ID

mp-1021316

Elements

Sites

Density

2.4028

g/cm³

Volume

339.57

Å³

Cell a

4.9618

Cell b

6.4167

Cell c

10.6656

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.12	5.4983	72.2	(0,1,1)
16.62	5.3328	11.2	(0,0,2)
17.88	4.9618	7.8	(1,0,0)
24.16	3.6836	49.6	(1,1,1)
24.51	3.6326	6.1	(1,0,2)
27.81	3.2083	2.7	(0,2,0)
28.71	3.1098	17.0	(0,1,3)
32.57	2.7492	25.3	(0,2,2)
33.25	2.6942	3.3	(1,2,0)
33.61	2.6664	13.2	(0,0,4)
34.02	2.6350	21.2	(1,1,3)
36.21	2.4809	35.6	(2,0,0)
37.40	2.4047	100.0	(1,2,2)
38.32	2.3487	44.2	(1,0,4)
39.86	2.2614	14.3	(2,1,1)
40.09	2.2494	2.4	(2,0,2)
43.14	2.0971	4.9	(0,3,1)
44.77	2.0242	4.3	(0,1,5)
46.26	1.9626	1.3	(2,2,0)
46.85	1.9394	8.6	(2,1,3)
47.04	1.9317	9.3	(1,3,1)
48.01	1.8952	3.6	(1,2,4)
48.58	1.8742	8.4	(1,1,5)
49.49	1.8418	15.1	(2,2,2)

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Energy Properties

Formation Energy/atom

0.21226

eV/atom

Energy/atom

-2.51187

eV/atom

Energy above Hull

0.2369

eV/atom

Uncorrected Energy

-2.5119

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

2.1496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0482

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

5.9267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1552

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.128

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.671

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021316

Reference Citation

The crystal structure and related material properties of LiMg6Nb were obtained from the Materials Project database (MP-ID: mp-1021316, 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_LiMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96177000
_cell_length_b   6.41667500
_cell_length_c   10.66558600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Nb
_chemical_formula_sum   'Li2 Mg12 Nb2'
_cell_volume   339.57162582
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.83591100  1.0
  Li  Li1  1  0.50000000  0.50000000  0.33591100  1.0
  Mg  Mg2  1  0.50000000  0.25503500  0.58225700  1.0
  Mg  Mg3  1  0.50000000  0.74496500  0.58225700  1.0
  Mg  Mg4  1  0.00000000  0.24375600  0.41137000  1.0
  Mg  Mg5  1  0.00000000  0.75624400  0.41137000  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.66802500  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.17259100  1.0
  Mg  Mg8  1  0.50000000  0.75503500  0.08225700  1.0
  Mg  Mg9  1  0.50000000  0.24496500  0.08225700  1.0
  Mg  Mg10  1  0.00000000  0.74375600  0.91137000  1.0
  Mg  Mg11  1  0.00000000  0.25624400  0.91137000  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.16802500  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.67259100  1.0
  Nb  Nb14  1  0.50000000  0.00000000  0.33622300  1.0
  Nb  Nb15  1  0.50000000  0.50000000  0.83622300  1.0

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