LiMgP
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-10178 · Space group: F-43m (#216)
Basic Information
Formula
LiMgP
MP-ID
mp-10178
Elements
3
Sites
3
Density
2.1468
g/cm³
Volume
48.13
ų
Cell a
4.0829
Å
Cell b
4.0829
Å
Cell c
4.0829
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.74 | 3.3337 | 4.4 | (1,1,1) |
| 30.98 | 2.8870 | 100.0 | (1,1,0) |
| 44.37 | 2.0415 | 99.4 | (2,1,1) |
| 52.57 | 1.7410 | 1.4 | (2,2,1) |
| 55.10 | 1.6668 | 23.1 | (2,2,2) |
| 64.56 | 1.4435 | 15.5 | (2,2,0) |
| 73.32 | 1.2911 | 29.1 | (3,2,1) |
| 81.70 | 1.1786 | 31.3 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.40081
eV/atom
Energy/atom
-3.38576
eV/atom
Energy above Hull
0.3505
eV/atom
Uncorrected Energy
-3.3858
eV/atom
Volume/atom
16.04
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
55.743
GPa
GVRH
22.303
GPa
Young's Modulus E
59.036
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.499
Vickers Hardness Est.
1.211
GPa
Ductility
Brittle
Anisotropy
5.554
Lame λ
40.874
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0696
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.589%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5107
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-74.083
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Li-rich Multi-Component
Matrix Element
Li · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.5540
Homogeneous Poisson ν
0.3230
Debye Temperature
426.2
K
Sound Velocity
3,611.1
m/s
Homogeneity
0.3230
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10178
Reference Citation
The crystal structure and related material properties of LiMgP were obtained from the Materials Project database (MP-ID: mp-10178, 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_LiMgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08289112
_cell_length_b 4.08289112
_cell_length_c 4.08289112
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgP
_chemical_formula_sum 'Li1 Mg1 P1'
_cell_volume 48.12695658
_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 0.25000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
