LiMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021342 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6C

MP-ID

mp-1021342

Elements

Sites

Density

1.7839

g/cm³

Volume

153.39

Å³

Cell a

6.6107

Cell b

6.6107

Cell c

3.5595

α Angle

90.00

β Angle

90.00

γ Angle

99.57

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
13.58	6.5187	2.5	(1,0,0)
17.57	5.0480	9.5	(1,-1,0)
27.36	3.2594	4.3	(2,0,0)
28.51	3.1308	5.2	(2,-1,0)
28.57	3.1241	35.7	(1,0,1)
30.74	2.9090	10.5	(1,-1,1)
32.70	2.7389	29.6	(2,1,0)
32.76	2.7337	1.7	(1,1,1)
35.57	2.5240	35.3	(2,-2,0)
37.41	2.4038	100.0	(2,0,1)
38.29	2.3509	27.8	(2,-1,1)
41.56	2.1729	14.4	(3,0,0)
41.57	2.1726	2.1	(3,-1,0)
41.61	2.1707	5.7	(2,1,1)
42.35	2.1342	6.5	(2,2,0)
46.18	1.9657	9.3	(3,1,0)
49.12	1.8546	2.1	(3,0,1)
49.13	1.8544	5.5	(3,-1,1)
49.82	1.8304	7.3	(2,2,1)
51.34	1.7797	16.5	(0,0,2)
53.23	1.7208	4.2	(3,1,1)
53.25	1.7203	4.2	(3,-2,1)
55.83	1.6467	11.6	(4,-1,0)
56.46	1.6297	3.7	(4,0,0)

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Energy Properties

Formation Energy/atom

0.26378

eV/atom

Energy/atom

-4.40494

eV/atom

Energy above Hull

0.2888

eV/atom

Uncorrected Energy

-2.3386

eV/atom

Volume/atom

19.17

Å³

c/a Ratio

0.5384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

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

0.3612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4392

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaefhxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021342

Reference Citation

The crystal structure and related material properties of LiMg6C were obtained from the Materials Project database (MP-ID: mp-1021342, 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_LiMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61068082
_cell_length_b   6.61068082
_cell_length_c   3.55947400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.56735527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6C
_chemical_formula_sum   'Li1 Mg6 C1'
_cell_volume   153.38933051
_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  0.85506900  0.14493100  0.00000000  1.0
  Mg  Mg1  1  0.78806100  0.53793800  0.00000000  1.0
  Mg  Mg2  1  0.46206200  0.21193900  0.00000000  1.0
  Mg  Mg3  1  0.34318500  0.65681500  0.00000000  1.0
  Mg  Mg4  1  0.63161500  0.91685700  0.50000000  1.0
  Mg  Mg5  1  0.08314300  0.36838500  0.50000000  1.0
  Mg  Mg6  1  0.10855600  0.89144400  0.50000000  1.0
  C  C7  1  0.72830800  0.27169200  0.50000000  1.0

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