Li2CeAl
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1053454 · Space group: C2/m (#12)
Basic Information
Formula
Li2CeAl
MP-ID
mp-1053454
Elements
3
Sites
4
Density
2.8244
g/cm³
Volume
106.40
ų
Cell a
5.2769
Å
Cell b
5.3458
Å
Cell c
5.3770
Å
α Angle
59.37
°
β Angle
59.96
°
γ Angle
59.62
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.31 | 4.3720 | 70.6 | (0,0,1) |
| 20.35 | 4.3650 | 70.3 | (1,1,1) |
| 20.50 | 4.3317 | 69.0 | (0,1,0) |
| 20.65 | 4.3019 | 68.0 | (1,0,0) |
| 23.43 | 3.7972 | 100.0 | (0,1,1) |
| 23.75 | 3.7472 | 96.7 | (1,1,0) |
| 23.80 | 3.7383 | 96.2 | (1,0,1) |
| 33.33 | 2.6882 | 51.6 | (1,1,2) |
| 33.53 | 2.6726 | 50.7 | (1,2,1) |
| 33.67 | 2.6618 | 50.2 | (1,0,-1) |
| 33.76 | 2.6550 | 49.8 | (0,1,-1) |
| 33.95 | 2.6404 | 49.0 | (1,-1,0) |
| 33.98 | 2.6381 | 48.9 | (2,1,1) |
| 39.23 | 2.2963 | 13.3 | (1,2,2) |
| 39.28 | 2.2939 | 13.3 | (0,1,2) |
| 39.59 | 2.2764 | 13.0 | (0,2,1) |
| 39.67 | 2.2721 | 12.9 | (1,0,2) |
| 39.73 | 2.2687 | 12.9 | (1,-1,-1) |
| 39.76 | 2.2670 | 12.9 | (1,1,-1) |
| 39.78 | 2.2658 | 12.8 | (2,1,2) |
| 39.81 | 2.2646 | 12.8 | (1,2,0) |
| 39.82 | 2.2640 | 12.8 | (2,2,1) |
| 40.04 | 2.2518 | 12.6 | (2,1,0) |
| 40.04 | 2.2518 | 12.6 | (1,-1,1) |
Energy Properties
Formation Energy/atom
0.07923
eV/atom
Energy/atom
-10.50731
eV/atom
Energy above Hull
0.2770
eV/atom
Uncorrected Energy
-3.2712
eV/atom
Volume/atom
26.60
ų
c/a Ratio
1.0190
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0831
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.3537
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.136%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2590
smaller = more stable mixing
VEC
2.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.775
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.324
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1053454
Reference Citation
The crystal structure and related material properties of Li2CeAl were obtained from the Materials Project database (MP-ID: mp-1053454, 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_Li2CeAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27690331
_cell_length_b 5.34583087
_cell_length_c 5.37701471
_cell_angle_alpha 59.36798383
_cell_angle_beta 59.96398307
_cell_angle_gamma 59.62443856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeAl
_chemical_formula_sum 'Li2 Ce1 Al1'
_cell_volume 106.40213407
_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 0.99991800 0.00012800 0.00020500 1.0
Li Li1 1 0.50008100 0.49987200 0.49979500 1.0
Ce Ce2 1 0.75000000 0.75000000 0.74999900 1.0
Al Al3 1 0.24999900 0.24999900 0.25000000 1.0
