LiCeMg6O8

High-Entropy Materials HEA

MP-ID: mp-1030908 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LiCeMg6O8

MP-ID

mp-1030908

Elements

Sites

Density

3.9631

g/cm³

Volume

176.35

Å³

Cell a

8.9013

Cell b

4.4510

Cell c

4.4510

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.94	8.9013	98.9	(1,0,0)
19.95	4.4510	28.7	(0,1,0)
19.95	4.4507	16.6	(2,0,0)
22.33	3.9811	90.0	(1,1,0)
28.36	3.1474	12.3	(0,1,1)
28.36	3.1472	24.8	(2,1,0)
30.12	2.9673	56.1	(1,1,1)
30.12	2.9671	22.8	(3,0,0)
34.92	2.5697	42.3	(2,1,1)
36.39	2.4688	30.0	(3,1,0)
40.53	2.2255	100.0	(0,2,0)
40.54	2.2253	44.1	(4,0,0)
41.84	2.1591	13.2	(1,2,0)
41.84	2.1590	7.6	(3,1,1)
45.57	1.9906	6.9	(0,2,1)
45.57	1.9905	7.9	(2,2,0)
45.57	1.9904	6.7	(4,1,0)
46.76	1.9426	25.4	(1,2,1)
50.21	1.8171	10.5	(2,2,1)
50.21	1.8170	8.2	(4,1,1)
51.32	1.7804	20.1	(3,2,0)
55.60	1.6530	17.3	(3,2,1)
55.60	1.6530	6.6	(5,1,0)
58.67	1.5737	30.0	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.87008

eV/atom

Energy/atom

-6.44585

eV/atom

Energy above Hull

0.1907

eV/atom

Uncorrected Energy

-6.1024

eV/atom

Volume/atom

11.02

Å³

c/a Ratio

0.5000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8939

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

2.7401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1007

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.509

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrai aaacgrdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030908

Reference Citation

The crystal structure and related material properties of LiCeMg6O8 were obtained from the Materials Project database (MP-ID: mp-1030908, 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

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Raw CIF Data

# generated using pymatgen
data_LiCeMg6O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90131348
_cell_length_b   4.45101863
_cell_length_c   4.45101863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCeMg6O8
_chemical_formula_sum   'Li1 Ce1 Mg6 O8'
_cell_volume   176.34896701
_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  0.00000000  -0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.50000000  -0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.22170825  -0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.77829175  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.22170825  0.50000000  -0.00000000  1.0
  Mg  Mg7  1  0.77829175  0.50000000  0.00000000  1.0
  O  O8  1  0.23964744  -0.00000000  -0.00000000  1.0
  O  O9  1  0.76035256  0.00000000  0.00000000  1.0
  O  O10  1  0.25225783  0.50000000  0.50000000  1.0
  O  O11  1  0.74774217  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  -0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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