LiCeMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021521 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiCeMg6

MP-ID

mp-1021521

Elements

Sites

Density

2.4566

g/cm³

Volume

197.97

Å³

Cell a

6.6706

Cell b

6.6706

Cell c

5.1708

α Angle

90.00

β Angle

90.00

γ Angle

120.63

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
15.29	5.7953	43.5	(1,-1,0,0)
15.44	5.7397	28.4	(1,0,-1,0)
15.44	5.7397	28.4	(0,1,-1,0)
17.15	5.1708	39.9	(0,0,0,1)
23.05	3.8583	24.9	(1,-1,0,1)
23.15	3.8417	71.2	(1,0,-1,1)
26.73	3.3351	27.9	(2,-1,-1,0)
26.99	3.3033	6.4	(1,1,-2,0)
30.86	2.8976	17.5	(2,-2,0,0)
31.17	2.8698	38.7	(2,0,-2,0)
31.93	2.8027	16.8	(2,-1,-1,1)
32.15	2.7838	17.2	(1,1,-2,1)
34.70	2.5854	34.9	(0,0,0,2)
35.51	2.5278	54.1	(2,-2,0,1)
35.78	2.5093	100.0	(2,0,-2,1)
38.11	2.3611	9.2	(1,-1,0,2)
38.18	2.3573	12.5	(1,0,-1,2)
41.27	2.1874	6.1	(3,-2,-1,0)
41.45	2.1783	7.8	(3,-1,-2,0)
41.75	2.1635	2.8	(2,1,-3,0)
41.75	2.1635	2.8	(1,2,-3,0)
44.33	2.0433	14.2	(2,-1,-1,2)
44.50	2.0360	3.4	(1,1,-2,2)
45.00	2.0145	5.5	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

0.07236

eV/atom

Energy/atom

-7.20803

eV/atom

Energy above Hull

0.1239

eV/atom

Uncorrected Energy

-2.0956

eV/atom

Volume/atom

24.75

Å³

c/a Ratio

0.7752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0828

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005470

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

0.8944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1179

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgddh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021521

Reference Citation

The crystal structure and related material properties of LiCeMg6 were obtained from the Materials Project database (MP-ID: mp-1021521, 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_LiCeMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67060009
_cell_length_b   6.67059953
_cell_length_c   5.17078628
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.63352162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCeMg6
_chemical_formula_sum   'Li1 Ce1 Mg6'
_cell_volume   197.97438448
_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  0.15959239  0.34040761  0.25000000  1.0
  Ce  Ce1  1  0.33214916  0.16785084  0.75000000  1.0
  Mg  Mg2  1  0.16589331  0.82442399  0.25000000  1.0
  Mg  Mg3  1  0.67557601  0.33410669  0.25000000  1.0
  Mg  Mg4  1  0.66865408  0.83134592  0.25000000  1.0
  Mg  Mg5  1  0.32029223  0.66225224  0.75000000  1.0
  Mg  Mg6  1  0.83774776  0.17970777  0.75000000  1.0
  Mg  Mg7  1  0.84009506  0.65990494  0.75000000  1.0

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